Master ASC Courses

Lille
Quantum Chemistry and Chemical Bonds
PAC-1-LI
5 ECTS

Description

STARTS FROM 2015

I/ Introduction to quantum mechanics (6 hours)

• The postulates and their application to simple problems: particle in a box, harmonic oscillator;
• Properties of angular momentum: application to the rigid rotor model.

2/ The hydrogen atom (8 hours)

• Solution of the Schrödinger equation: definition of atomic orbitals;
• Properties of the atomic orbitals – energy levels – introduction to atomic spectroscopy;
• Magnetic properties – the spin angular momentum – the spin-orbit coupling – influence on the atomic spectrum.

3/ The two electron problem (6 hours)

• Antisymmetry of the total wavefunction: Slater determinant;
• Perturbation method: introduction of the bielectronic operator – definition of the coulomb and exchange integrals;
• Symmetry and spin properties of the wavefunction: the notion of spectroscopic term;

4/ Polyelectronic systems (6 hours)

• Spectroscopic terms for independent and equivalent electrons;
• Atomic spectroscopy.

5/ Molecular orbitals for diatomic molecules (6 hours)

• The variation method and the molecular orbitals for the H2+ molecular ion;
• Generalization to other diatomic molecules: symmetry properties of the molecular orbitals;
• Spectroscopic terms and electronic spectra.

6/ Molecular orbitals of polyatomic molecules (10 hours)

• Group theory and molecular orbitals;
• Determination of the spectroscopic terms for polyatomic molecules.

7/ Molecular orbitals for transition metal complexes (8 hours)

• Octahedral, tetrahedral and square plane complexes;
• Link between the MO approach and the crystal field approach;
• Introduction to Tanabe-Sugano diagrams.

Aims

The aim of the course is to recall the basic concepts of quantum mechanics and to apply them in the field of electronic structure of atoms and molecules.

Outcomes

After completing the course, the student is able to apply quantum mechanics to various chemistry and spectroscopy related problems.

The student is able to:

• Determine the electronic structure of the ground and excited state of polyelectronic atoms;
• Interpret atomic spectra;
• Build molecular orbitals diagram for polyatomic molecules using character tables;
• Determine the spectroscopic terms for ground and excited states of complex molecules;
• Interpret UV-vis spectra.

Activities

Lectures: 50 hours.
Student centered learning: 50 hours.
Total student effort: 100 hours.

Assessment

2 Written Exams : one on the atomic problem, the other on the molecular problem (2 hours)

Lille
Magnetic Resonance Spectroscopy
PAC-2-LI
5 ECTS

Description

This course builds upon the basic notions in magnetic resonance spectroscopy previously acquired by the students at bachelor level.

• The broad impact of magnetic resonance in different fields will be presented, including chemical analysis, material characterization, structural and dynamics investigation of biomolecules medical imaging but also chemical engineering and cultural heritage. The essential concepts of nuclear magnetism and spin dynamics will then be introduced for a good understanding of 1D and 2D routine NMR pulse sequences employed in high-resolution liquid-state NMR (Pr O. Lafon, 14h)
   
• The methods, benefits and limitations of 1D & 2D 1H and 13C NMR will be studied in depth. The influence of the involved physical phenomena on the aspect of NMR spectra will be detailed, with an emphasis on the direct links between the electronic environment of specific nuclei integrated in organic functional groups and their chemical shift. Through-bond and through-space correlations will be reviewed, leading to the use of various homonuclear and heteronuclear 2D NMR experiments (COSY, NOESY, HMQC, HMBC...) towards the structural elucidation of complex bioorganic or synthetic molecules, including stereochemical aspects. (Dr C. Lion, 22h)
   
• The basics of solid-state NMR will be introduced with a special attention towards the Magic Angle Spinning (MAS) technique. Dipolar scalar and quadrupolar interactions will be treated, with a particular focus on advanced methodologies allowing for high resolution and correlation mapping. (Dr G. Tricot, 8h)

Aims

The aims of this unit are:

• To show the broad impact of magnetic resonance in chemistry, physics, engineering, biology and medicine;
• To deepen the student’s knowledge of NMR and ESR from a theoretical and instrumental point of view;
• To develop the skills and confidence of the students applying various complementary Magnetic Resonance experiments towards structural elucidation;
• To highlight modern advances in instrumentation and techniques within NMR and ESR.

Outcomes

After completing this unit the student should be able to:

• Know for which systems magnetic resonance can be useful and which information it can provide;
• Fully understand pulse programs of various complexities for 1D and 2D NMR spectroscopy;
• Use NMR spectrometers with a comprehensive knowledge of their hardware and software;
• Identify the most suitable experiments for a given problem, set up optimized acquisition parameters, collect and process 1D and 2D spectra;
• Extract maximum information from 1D and 2D spectra and be proficient at interpretation and structural elucidation;
• Present the conclusions drawn in written and oral form.

Activities

Lectures: 44 hours
Practicals: 6 hours
Student centered learning: 76 hours
Total student effort: 126hours

Assessment

Written examination :
 -Liquid-state NMR (theory): 40%
 -Liquid-state NMR (structure elucidation): 25%
 -Solid-state NMR (introduction): 15%
Practicals: 20%

Lille
Optical spectroscopy
PAC-3-LI
5 ECTS

Description

• – General introduction (1h)
• I- Rotational energy levels (2h)
  - The classical rigid rotor
  - Quantum description
• II- Rotational spectra (4h)
  - Selection rules
  - Microwave spectra of molecules
  - Isotopic effects
  - Centrifugal distorsion, rotation-vibration coupling
  - Line Intensities
• III- Non-linear molecules (4h)
  - Spheric and symetric tops
  - Asymetric tops
• IV- Determination of the geometrical structure of a molecule. (1h)
• V- Vibrational spectroscopy of diatomic molecule (6h)
  - Classical harmonic oscillator.
  - Quantum mechanics : molecular vibration as an harmonic oscillator
  - Anharmonic vibrations and the Morse oscillator.
  - High-Order anharmonicity and the Dunham expansion.
  -Bond dissociation energy
  -Rotational structure in vibrational spectra of diatomics.
• VI- Molecular symmetry and point group determination (4h)
• VII- Vibrational spectroscopy of polyatomic molecules (8h)
  - General expression of vibration
  - Linear coupling between 2 vibrators
  - Representation of vibrational normal modes, choice of coordinates
  - Projection operator method
  - Quantum treatment and quantification
  - Selection rules in Raman scattering and infrared absorption
  - Functional groups and method for spectrum analysis
• - VIII- Electronic absorption spectroscopy (8h)
  - Franck Condon principle
  - Progression and sequences, Deslandres tables
  - Rotational treatment
  - Molecular orbitals and electronic states, selection rules
  - Electronic absorption spectra
  - Coupling between vibrational and electronic states

Aims

• Calculation of rotational energy levels of linear and non-linear molecules and prediction of pure rotational and ro-vibrational spectra;
• Interpretation of spectra and determination of geometric structures;
• Group theory and vibrational spectroscopy of polyatomic molecules;
• Electronic absorption spectroscopy: Franck-Condon principle, symmetry of molecular orbitals and of electronic states, selection rules, coupling between vibrational and electronic states;
• Learning of experimental techniques (infrared and Raman spectrometers);
• Use of computer software dedicated to the calculation of spectroscopic constants and the prediction of spectra.

Outcomes

After completing this unit the student should be able to:

• Discuss in a comprehensive way the methods of sample definition and handling problems encountered in absorption and emission spectroscopy.
• Critically evaluate applicability of specific spectroscopic techniques to solve particular structural or kinetic problem.
• Review the available types of the optical spectrometers and methods of the detection of electromagnetic radiation.
• Discuss the application of software in data acquisition, assignment of molecular species and structure determination
• Interpret the results of spectral data and present the conclusions in written and oral form.

Activities

Lectures: 38 hours
Practicals: 12 hours
Student centered learning: 30 hours
Total student effort: 80 hours

Assessment

Written examination (70%)
Lab reports (30%)

Lille
X-ray diffraction
PAC-4A-LI
5 ECTS

Description

This course focuses on crystallography and diffraction techniques. It is divided into two parts:

Part 1: theoretical aspects of the X-ray diffraction

• X-ray generation, X-ray sources, interactions of X-rays with matter
• Diffraction principles, Bragg’s law
• Crystal shapes, Bravais lattices and unit cells determination, reticular plane and Miller indices
• Symmetry in crystal, symmetry elements and operations
• Point groups and space groups, crystallographic tables
• notions on reciprocal lattice/reciprocal space, Ewald sphere
• Experimental measurements of single crystal, structure factors
• Symmetries and allowed or forbidden reflexions

Part 2: technical aspects and processing of powder diffractograms

• Powder diffractometers: X-ray sources, monochromators, detectors
• Debye-Scherrer geometry, Guinier or Seeman-Bohlin geometry. Powdered sample preparation.
• Powder diffractogram generalities, PDF data base, qualitative phase identification and potential problems, solid solution study
• Pattern Indexation, Lattice parameters and space group determination. Quantitative analysis and the Rietveld method. Grain size and micro strain measurements

Laboratory (per group of 6 persons max 3h): X-ray diffractometers presentation

Computer analysis of powder diffraction data (per group of 8 persons max 9h): Phases identification, cell parameters determination and refinement, X-ray diagrams indexing, semi-quantitative analysis, solid-solution study, grains size determination.

Additional Work:

• Report for practicals: results presentation and analysis
• Bibliographic research and synthesis: report redaction about a given topic

Aims

The aims of this unit are:

• To give a solid background on basic crystallography;
• To give a solid background in diffraction techniques;
• To highlight modern advances in XRD instrumentation and techniques.

Outcomes

After completing this unit the student should be able to cope with:

• Structural problems in ordered solid.
• Phase identification problems in:
  • crystalline powders: single phase / polyphasic materials.
  • glass ceramics.
• Solid solutions characterisation.
• Quantitative analysis.
• Characterisation of microstructrure (grain size, micro-strain).

Activities

Lectures: 22 hours
Tutorials: 6 hours
Practicals: 12 hours
Student centered learning: 77 hours
Total student effort: 132 hours

BIBLIOGRAPHY:

- International Tables for Crystallography, Volume A, edited by Theo Hahn, by Kluwer Academic Publishers, Dordrecht/Boston/London (1989).
- Diffraction structure from powder diffraction data. David, Shankland, Mc Cusker, Baerlocher. Oxford Science Publication.
- Defect and microstructure analysis by diffraction. Synder, Fiala, Bunge. Oxford Science Publication.
- SolidState Chemistry and its applications. A.R. West- John Wiley and Sons.
- Fundamentals of Crystallography, C. Giacovazzo, H.L. Monaco, D. Viterbo, F. Scordari, G. Gilli, G. Zanotti, M. Catti, Ed. C. Giacovazzo, IURc, Oxford Science Publications.

Assessment

Written protocol after practicals (20%)
Bibliographic report of a given topic (20%)
Written final examination (60%)

Lille
Mass Spectrometry
PAC-4B-LI
5 ECTS

Description

The course covers aspects of molecular mass spectrometry including the most recent developments in instrumental design, techniques and understanding of processes. The methods available for the introduction of analytical samples are presented, and the advantages and disadvantages of these methods considered. The different types of mass analyzers, their working principles and performances are discussed. Current software tools for data-dependent analysis and on-line techniques are described. Analysis applications of mass spectrometry techniques and methodologies (structure identification, quantification, imaging) in different areas of chemistry and biochemistry (small organic molecules, polymers, biomolecules as proteins, peptides or lipids) are presented and discussed.

Aims

The aims of this unit are:
• To build upon and extend the theoretical and instrumental concepts introduced during the bachelor degree programme.
• To develop the competence and confidence of the students in mass spectrometry.
• To highlight modern advances in instrumentation and techniques within mass spectrometry.
• To identify appropriate instrumentation for particular applications.

Outcomes

After completing this unit the student should be able to:

• Discuss in a comprehensive way the methods available for the introduction of samples to a mass spectrometer;
• Identify methods for ionization (sources) and ion separation (analyzers) and their advantages / disadvantages;
• Review critically the available types of mass analyzers;
• Discuss the use of software in obtaining and analyzing mass spectral data;
• Identify the most suitable instrumentation for specific applications and describe the extent and limitations of the data obtained;
• Interpret mass spectral data for various types of chemical and biochemical molecular structures, and present the conclusions drawn in written and oral form;
• Be able to use common types of mass spectrometers (experimental part), e.g. MALDI-TOF-TOF and nanoESI-Q-TOF;
• Explain to non-specialists how mass spectrometry can be expected to provide valuable information in different areas of chemistry, biochemistry and related disciplines; and know which type of complementary information it provide compared to other analytical disciplines.

Activities

Lectures: 28 hours
Practicals: 8 hours exercises + 12 hours experimental section
Student centered learning: 40 hours
Total student effort: 88 hours

Assessment

Examination on completion of teaching period:
-Written (60%)
-Oral  (20%) (performed on the basis of the study of one specific actual application of mass spectrometry in private or academic domains)
-Experimental part exam (20%)

Lille
English
PAC-5-LI
5 ECTS

Description

The course starts with an intensive week which includes a test aimed at assessing each student’s CEF level. Students who do not rate C1 or C2 are asked to work more on their English fluency.

The first part of each lesson focuses on English proficiency, through a number of oral and written documents aimed at strengthening the students’ mastering of the English language (photos, videos, news clips, articles, drills).

Power point presentations are shown and discussed, each containing exercises, on each of the topics (Academic English, Presentation English, CVs, Lab English). All presentations correspond to matching exercises and drills given as homework.

Every week, free discussion is also encouraged to foster socialising inside the group, often based on news topics through news photos or BBC/Sky News/Euronews, CNN clips.

Aims

• Academic English: how to differentiate between spoken English and formal English, and use the appropriate terms and expressions in a formal essay/letter/thesis
• Presentation English: how to give good, clear and concise PP Presentation. How to prepare it, express yourself clearly, address your audience, react to questions, etc.
• CVs and covering letters: how to write a modern, clear, attractive CV well adapted to your goals. How to write a covering letter that will stand out and emphasise your qualities in good, accurate English
• Lab English: how to describe lab experiments (including materials, equipment, set up, conclusions) with audio exercises providing examples in international context
• Part of the course is also specifically aimed at students who need to improve their proficiency, with vocabulary and grammar exercises, audio and video documents, and interaction.

Outcomes

• Better mastering of the English language in professional situations linked to students’ field of expertise: in the lab, presenting a project, making a PP Presentation, writing an essay, looking for a job;
• Improved self-confidence when socialising with peers from other nationalities at University and at work.

Activities

Lectures & practicals : 48 hours (intensive course 24h + weekly lessons 24h)
Student centered learning: 48 hours
Total student effort : 96 hours

Assessment

• Written comprehension and expression (2 hours) 40%;
• Oral comprehension (40 minutes) 30%;
• Oral presentation (20 minutes) 30%.

Leipzig
Highlights in Natural Products Synthesis
ASC06-LE
5 ECTS

Description

Natural Products are an inspiring source for organic chemistry. Their unique structure as well as biological acitivity make them ideal targets for synthetic studies. In this course a broad range of different natural products with significant biological activities will be discussed with respect to their structure, biological activity and synthesis (prostaglandins, alkaloids, macrolides, steroids, terpenes). A major focus will be on the retrosynthesis of the target molecule, that is identification of suitable bond disconnections to form smaller compounds which are more easily assembled. The students will learn how to plan a complex total synthesis of a given structure.

Aims

The aims of this unit are:

• Learning from famous total syntheses of natural products the student shall be able to apply retrosynthetic considerations for syntheses of complex organic molecules.

Outcomes

After completing this unit the student should be able to:

• cope with Theoretical dissection of molecules into retrons
• Understanding advanced organic synthetic methods

Activities

Lectures and Colloquia: 45 h Student centered learning: 80 h Total student effort: 125 h

Assessment

Written Examination (100%)

Leipzig
Homogeneous catalysis in industry, synthesis and nature
ASC08-LE
5 ECTS

Description

Catalysis: history and development, types of catalysts, activity, selectivity; homogeneous catalysis: elementary reactions; organometallic compounds, industrial processes/organic synthesis, reactions with CO (Oxo synthesis, Monsanto acetic acid process, Reppe), with alkenes (hydrogenation, metathesis, isomerisation, oligomerisation, polymerisation), oxidation / epoxidation / dihydroxylation of olefines (OsO₄); electron transfer reactions; funktionalisation of CC-multiple bonds; alkane activation; photocatalysis; heterogenisation/immobilisation. Metalloenzymes: bioelements, bioligands, physical methods. O₂ transport and activation. Iron: uptake, transport, storage, iron proteins. Copper proteins. Cobalamines. ”Early” transition metals: Mo, W (V, Cr), nitrogen fixation, nickel: urease / hydrogenases. Zink. Toxicology of selected elements. Biochemistry of toxic metals. Medicinal aspects (cancerostatika, radionuclides)

Aims

The aims of this unit are:

• Explanation of the most important examples of homogeneous catalysis in industrial, synthetic and biological context

Outcomes

After completing this unit the student will be able to:

• understand basic principles of homogeneous and heterogeneous catalysis and apply catalytic solutions in industrial processes and synthesis
• and will have knowledge of biocatalysis and enzymatic reactions

Activities

Assessment

Oral Examination (100%)

Leipzig
Spectroscopy at liquid interfaces
ASC09-LE
5 ECTS

Description

Methods of surface analysis suited for fluid interfaces (XPS, ARXPS, MIES, UPS, NICISS, ARISS). Discussion of practical experimental problems handling vapors generated by liquid samples. Special problems of data evaluation due to the presence of vapors. Comparison with conventional methods such as surface tension. Investigation of interfaces in micro heterogeneous systems by photochemical and photophysical sampling with sensor molecules. Light induced reactions in amphphilic solutions

Aims

The aims of this unit are:

• Knowledge of spectroscopic methods for the characterization of liquid interfaces, introduction to different models for the description of liquid interfaces

Outcomes

After completing this unit the student should be able to:

• understand the physics of liquid interfaces and gained knowledge on the methods of their characterization. Further, he should be able to probe heterogeneous systems with sensor molecules

Activities

Lectures and Colloquia: 35 h Student centered learning: 90 h Total student effort: 125 h

Assessment

Written examination (100%)

Leipzig
Receptor Biochemistry
ASC10-LE
5 ECTS

Description

The main classes of receptors, their function and their biologically relevant ligands are discussed and. methods of medicinal chemistry for the development of drugs are shown. The basics of signal transduction in cells and the most relevant test systems to understand binding and function of receptors are explained. Recent high throughput systems are demonstrated The receptor families contain nuclear receptors/steroid receptors, G-protein coupled receptors, ligand gated ion channels, receptor tyrosine kinases and transporter proteins.

Aims

The aims of this unit are:

• Understanding structure, function and activation of receptors and their signal transduction mechanisms

Outcomes

After completing this unit the student should be able to:

• Signal transduction, receptor biochemistry, G-proteins, protein ligand interaction

Activities

Lectures and Colloquia: 45 h Student centered learning: 80 h Total student effort: 125 h

Assessment

Seminar Presentation (50%), Oral examination (50%)

Leipzig
Time-resolved and Surface Spectroscopy
ASC14-LE
5 ECTS

Description

Different types of electron spectroscopy (XPS, UPS, MIES, EELS, AES), ionspectroskopy (ICISS, NICISS, ARISS) and methoden der non linear optics for the investigation of solid and liquid interfaces

Aims

The aims of this unit are:

• Basic knowledge of the methods of time-resolved and surface spectroscopy

Outcomes

After completing this unit the student should be able to:

• modern methods of time-resolved und surface-spectroscpy
• application of these methods to physical chemical problems

Activities

Lectures and Colloquia: 35 h Student centered learning: 90 h Total student effort: 125 h

Assessment

Written Examination (100%)

Leipzig
Modern Concepts in Catalysis
ASC27-LE
5 ECTS

Description

Fundamentals of catalysis, types of heterogeneous catalysis, preparation and characterization of solid catalysts, selected catalytic systems (acid/base catalysis, catalysis by metals, bifunctional catalysis, selective oxidation, hydrotreating, shape-selective catalysis, catalyst deactivation).

Aims

The aims of this unit are:

Understanding and applying basic concepts in catalysis

Outcomes

After completing this unit the student will:

• Understand basic and modern concepts of heterogeneous catalysis
• Have basic knowledge of catalyst preparation and characterization, catalysts structures and compositions as well as of catalytic functionality, kinetics and industrial application cases

Activities

Lectures and Colloquia: 60 h, Student centered learning: 65 h, Total student effort: 125 h

Assessment

Exercises (50%)
 Written examination (50%)

Leipzig
Selected Topics of NMR Spectroscopy
ASC32-LE
5 ECTS

Description

The lecture course will deal with the following topics: Product Operator Formalism, NMR Spin-Systems, Dynamic NMR, NOE Spectroscopy, Solid state NMR, Pulsed Field Gradients, 3D NMR.

Aims

The aims of this unit are:

• Deepened Understanding of special NMR methods

Outcomes

After completing this unit the student should be able to:

• Comprehensive discussion of NMR pulse sequences
• Including POF theory
• Educated use of computer simulation in NMR

Activities

Lectures and Colloquia: 40 h Student centered learning: 85 h Total student effort: 125 h

Assessment

Protocol (25%) Written Examination (75%)

Lille
Choice Unit: Experimental methodologies in environmental sciences
PAC-10A-LI
5 ECTS

Description

- Choice Unit - Starts from 2015

Description soon available

Aims

• Acquire the basics in environmental chemistry (air, water, soil),
• Acquire the basics in spectroscopy and analysis techniques applied to environmental issues,
• Apply these basics to problems related to environmental issues.

Outcomes

soon available

Activities

Lectures and colloquia : 30 hours
Student centered learning : 12 hours
Project : 20 hours
 

Assessment

Written examination (2 hours)
Project : Oral presentation

Lille
Choice Unit: Spectroscopy for biology
PAC-10B-LI
5 ECTS

Description

The objectives of the unit are to enhance the knowledge in the use and utility of spectroscopic methods in the field of biomolecular analysis.

The course will be divided into three topics dedicated to biomolecular analysis using NMR, SPR and MS. The course will be devoted to the analysis of different classes of biomolecules suitable for these technologies, the strategies to be employed and the type of information (degree of characterization) that they can bring.

The teaching program will cover fundamental and instrumental aspects will focus on different applications and strategies for biomolecular analysis as well as data interpretation. The theoretical learning will be completed by a practical part.

DETAILED CONTENT :

1. Plasmonics: 10H (S. Szunerits)

Objectives: acquire basis knowledge of plasmonic spectroscopy, concept of label-free detection, introduction to surface chemistry, recent developments for miniaturisation of plasmonic transducers

Context: Surface plasmon resonance (SPR) in metals, binding evaluation of targeted analytes using SPR, electrochemical SPR, SPR Fluorescence Spectroscopy, plasmonic properties of metallic particles, formation of metallic nanoparticles in solution and on surfaces, optical wave guides, applications

2. Mass spectrometry: 8H (I. Fournier)

Objectives: complete the formation on MS acquired at S3 by acquiring knowledge on MS of different classes of biomolecules. This includes strategies for biomolecules analysis as well as different identification methods. Focused will be given to peptides/proteins and lipids. The objective is to acquire knowledge on the methods and strategy to be used for each biomolecules class as well as interpretation of data

Context: biomolecules analysis by Mass Spectrometry (MS), analytical MS strategies, identification of biomolecules by MSn, applications in biological studies, quantification of biomolecules, Mass Spectrometry Imaging

3. NMR: 10H (G. Lippens)

Objectives: In-depth description of the HSQC experiment, with notions of solvent suppression. Triple resonance spectroscopy for the assignment of proteins. Interaction mapping by NMR, with the different regimes of exchange. Basics of relaxation theory. Structure calculus by NOE and RDC parameters.

Context: Structural biology – interaction mapping in the context of systems biology and pharmaceutical search of small-molecule interactors.

Aims

• Enlarge the basic knowledge on spectroscopy methods as applied to biomolecular analysis.
• Understand the difference in the divers characterization strategies that can be used and developed for the different classes of biomolecules and identify their specificity.
• Acquire knowledge on data interpretation for biomolecules.
• Learn integrative strategies to answer biological problems using NMR, SPR and MS.

Outcomes

Acquired skills:

• Theoretical knowledge on the strategies, experiments and data interpretation for NMR, MS and SPR of biomolecules
• Identify the methods specificity and level of characterization
• Identify the different strategies to be developed to study biomolecules
• Acquire knowledge on the most recent advances in spectroscopy biomolecules analysis
• Practical knowledge of NMR, MS and SPR analysis of biomolecules

Competencies:

• Ability to know what technique and strategy to use to answer a biological question
• Ability to interpret the data coming out the different strategies

Activities

Lectures: 28 hours
Practicals: 18 hours
Student central learning: 37 hours
Total student effort: 103 hours

Assessment

For the unit evaluation, students will be asked to write a bibliographic report on the different techniques they have been taught by showing how do these techniques are complementary and are used together for answering a biological problematic. The report will be completed by an oral presentation and followed by questions and discussions with the jury.
Examination of the course period will correspond to a case study given to the students at the beginning of the course. Through literature research and personal input a strategy plan should be built to respond to the given problematic. The students will be asked to present their work as a written report completed by an oral presentation.

Lille
Imaging and Chemometrics
PAC-6-LI
5 ECTS

Description

In every field of chemistry, data extraction from lab experiments is needed. With computer controlled experimental procedures, chemistry is nowadays an experimental discipline producing an always growing amount of data, up to a point where it is now impossible to analyze spectroscopic data without the appropriate data processing method capable of extracting the wanted information. The proposed course will detail the potential and the limits of different data processing methods in spectroscopy, as an introduction to chemometrics, this new discipline in chemistry.

Course content :

• Data preprocessing algorithms;
• Multivariate regression (MLR, PCR …);
• Classification methods (K-NN, LDA, SIMCA …);
• Multivariate curve resolution methods.

Aims

This course will propose to answer to different aspects such as: qualitative, quantitative analyses, imaging problems, and time resolved spectroscopies data exploration. In conclusion, the aim is to obtain a better understanding of the data processing step for spectroscopic data analysis.

Outcomes

After completing this unit the student should be able to propose different data processing methods in order to extract hidden information from various spectroscopic data.

Activities

Lectures: 18 hours
Practicals: 24 hours
Student centered learning: 84 hours
Total student effort: 126 hours

Assessment

Written examination

Lille
Physical Organic Chemistry
PAC-7-LI
5 ECTS

Description

This course builds upon the knowledge in organic chemistry previously acquired by the students during Bachelor degree programs (SN1, SN2, E1, E2 and EAS polar reaction mecanisms and radical reactions).

Part 1 - The underlying principles and rationale of organic reactions (Dr Mael Penhoat, 16h)

Physical organic chemistry focuses on understanding the structure, behaviour and reactivity of organic molecules. This part of the course will be divided into three major topics:

• Kinetics & thermodynamics of organic reactions;
• Linear free energy relationships used in the study of reaction mechanisms and in the description of Quantitative Structure Activity Relationships (QSAR): Hammett theory, Taft equation;
• Acid-base catalysis (including Brønsted catalysis equation and plots, kinetic isotope effects)

Part 2 - Orbitalar approach to pericyclic reactions (Dr Cedric Lion, 16h)

Pericyclic reactions are the third important class of organic reactions. They occur via concerted electronic rearrangements of p-systems through the formation of cyclic transition states. Because they allow for fine regio- and stereochemical control, these concerted processes are very popular and have wide applications both in organic and bioorganic chemistry.
After a reminder on molecular orbitals and orbital symmetry, the theoretical concepts allowing for the regiospecificity and diastereospecificity of pericyclic reactions will be covered (Woodward-Hoffman rules, Fukui theory on Frontier Molecular Orbitals, Dewar-Zimmerman models). The three main types of pericyclic reactions will be reviewed:

• Electrocyclic reactions
• Cycloadditions
• Sigmatropic rearrangements and group transfers

Part 3 - Practical sessions (Dr Cedric Lion, 18h)

Besides theoretical lectures and workshops, practical sessions will also be carried out by students in small groups (Dr Cedric Lion, 24h). The preparation and purification of various organic molecules in accordance with the lecture program will be followed by their analysis using various spectroscopic techniques (IR, liquid-state NMR, mass spectrometry...). Molecular modeling (calculation of molecular orbitals and product / transition state geometry optimization using ab initio methods) will also be used as a tool for predicting regiospecificity and/or stereospecificity of the undertaken reactions in order to fully apply theory to practice.
Towards the end of the semester, the bibliographic skills of the students will be further developed through an oral presentation on a given topic in conjunction with the lectures.

A final written examination will be performed at the end of the lecture course, and the practicals will be evaluated with a written report.

Aims

The aims of this unit are:

• To develop the skills and confidence of the students in organic chemistry;
• To identify appropriate methodologies for the elucidation of reaction mechanisms and reaction intermediate or product structures (including stereochemical aspects).

Outcomes

After completing this unit the student should be able to:

• Discuss in a comprehensive way the different reaction mechanisms in organic chemistry;
• Identify the most suitable spectroscopic, computational or analytical methodologies for specific applications;
• Evaluate the regio- and stereochemical outcome of polar or pericyclic reactions;
• Give a full interpretation of spectral data, towards the structure elucidation of synthesized or isolated products (including stereochemical aspects);
• Combine all aspects of a given problem in organic chemistry with a critical view: theoretical expectations, practical issues and experimental results obtained through the use of analytical and spectroscopic techniques;
• Present the conclusions drawn in written and oral form, in a clear and concise manner.

Activities

Lectures: 32 hours
Practicals: 18 hours
Student centered learning: 66 hours
Total student effort: 116 hours

Assessment

• Written examination (50%)
• Practical reports (30%)
• Oral presentation (20%)

Lille
Advanced Chemical Kinetics and Catalysis
PAC-8-LI
5 ECTS

Description

The course covers both the theoretical aspects and the applications of physical chemistry in the field of reactive systems like homogeneous and heterogeneous chemical kinetics and catalysis.
Theoretical aspects of chemical kinetics include theories of elementary reactions, approximation methods in chemical kinetics, complex and chain reactions, flame and explosions, gas and condensed phases kinetics. Introduction of principles, theories and concepts of heterogeneous catalysis and the study of catalysis processes is also studied.
The course includes reactors (batch reactor, flow tube, perfect stirred reactor) studies associated with analytical and spectroscopic techniques to study reactive systems in different phases (gas, liquid, solid phases). Kinetics investigations of time dependence of an elementary process cover temperature measurement, classical discharge flow apparatus (associated with detection techniques like resonance fluorescence, laser induced fluorescence, mass spectrometry, laser magnetic resonance), flash photolysis (associated with absorption spectroscopy, fluorescence techniques), shock tubes and relaxation techniques. Kinetic study of more complex reactive systems, like auto-inflammation, flames or clean processes,  include coupling of probe and molecular beam sampling with classical analytical methods (GC, GC/MS, FTIR, UV-Vis, …) and laser diagnostics (laser induced fluorescence, Raman spectroscopy, …). Application of in situ spectroscopic techniques for studying catalytic reactions - covering adsorption, kinetic of elementary steps, nature of intermediates-  are considered.
Modelling of the reactivity of complex systems is also studied.
Typical applications of particular couplings of the experimental techniques in different areas of physical chemistry -catalysis, engines, flames, aeronautic, atmospheric chemistry, clean processes, environment,… are used as examples.

Aims

• To build upon and extend the theoretical and experimental approaches introduced during the bachelor degree programme.
• To develop the competence and confidence of the students in reaction kinetics and catalysis.
• To identify appropriate experimental procedures for particular application.
• To highlight modern advances in instrumentation and quantitative analytical techniques and their applications.

Outcomes

After completing this unit the student should be able to:

• Discuss in a comprehensive way the methods of sample definition and handling problems encountered in chemical kinetics and catalysis.
• Critically evaluate applicability of a specific experimental technique to study a particular problem in chemical engineering.
• Identify the most suitable instrumentation for specific applications and describe the extent and limitations of the data obtained.
• Interpret the results of an experimental study and present the conclusions in written and oral form.
• Explain to non-specialists how different associated analytical methods can provide valuable information in physical chemistry and environmental sciences.

Activities

Lectures: 30 hours
Practicals: 8 hours
Lab Project: 8 hours
Student centered learning: 26 hours
Total student effort: 72 hours

Examples of Laboratory Project (LP):
LP1: Measurement of NO by FTIR in biofuels flames
LP2: Design of a setup for liquid phase Raman kinetics Studies
LP3: Operando Raman Study of De NOx Catalysts
LP4: Study of soot by Laser Induced Incandescence in biofuels flames
LP5: Species concentration measurements using laser spectroscopic methods in combustion

Practicals works (PW):
PW1 : Kinetics of an autocatalytic reaction (experimental and modeling study)
PW2 : Kinetic study of an isomerisation reaction by flash photolysis

RECOMMENDED READING:
M.J. PILLING, P.W. SEAKINS, Reaction Kinetics, Oxford Science Publications, 1997
J.I. STEINFELD, J.S. FRANCISCO, W.L HASE, Chemical Kinetics and Dynamics , Prentice Hall Inc., 1989
P.W. ATKINS, Physical Chemistry, Oxford University Press, 1990

Assessment

Written Examination: 2/3 of final mark
2 practical work sessions: 1/6 of final mark
1 lab project: 1/6 of final mark

Lille
Methodologies in Inorganic Chemistry
PAC-9-LI
5 ECTS

Description

The aim of this course is to propose a large overview of preparation methods of inorganic phases, as well as their characterizations through a various set of methods among those mostly used in academic and industrial laboratories.
Various types of inorganic solids will be covered, including crystalline and vitreous ones, with a focus on porous compounds, which are currently the subject of many developments.
Phase diagrams are one of the mostly used tools for the elaboration of materials; their use will be described with some comprehensive application examples.
Characterization methods will be shortly described since the course will focus on their practical use and will be illustrated with examples.

PART I: Phase diagram & Vitreous state: Dr François Méar

• Phase diagram (4h C + 6h TD):
  • Thermodynamics and Phase Equilibrium; One-Component System; Two-Component System
  • Determination of Phase Equilibrium Diagrams; Ternary Systems
• Vitreous state (2h C + 2h TD):
  • What is a glass? ; Glass Families; Criteria for Vitrification; Preparation of a Glass;
  • Applications: Yesterday / Today / Tomorrow

PART II: Structures, Synthesis and characterization of crystalline solids: Pr Sylvie Daviero-Minaud

• Chapter 1: Crystalline oxides, structure/properties relations (5h)
• Chapter 2: Synthesis of crystalline solids (4h)
• Chapter 3: Characterizations of crystalline solids: (4h)
• Chapter 4: Examples of the approach of the researcher for the study and characterization of a new crystalline material: contribution and complementary of various characterization techniques (1h)

PART III: Chemistry of porous materials: Dr Jean-Philippe Dacquin

• Introduction-background
• Part 1: Synthesis of nanostructured porous materials
  • Soft chemistry and polymers
  • Synthesis of porous materials by soft chemistry
  • Hierarchical porous materials
• Part 2: Characterization tools for porous materials
  • Low-angle XRD
  • Porosimetry
  • Electronic Microscopy
  • Applications and perspectives

PART IV: Thermal analysis (0.75 ECTS): Pr Lionel Montagne

The course is based on a comprehensive presentation of the main methods used in thermal analyses of materials: Differential thermal analyses, Differential scanning calorimetry, thermogravimetry and dilatometry. For each method, technical setup is described and experimental parameters are discussed. Recent developments are also presented, e.g. oscillating DSC, controlled-rate thermal analyses. Some applications are presented: control of purity, kinetic measurements. The lecture is illustrated with many applied examples on several groups of materials (glasses, ceramics, polymers, metals).

Aims

The aims of this unit are:

• To develop the skills of the students in the choice and use of characterization techniques to characterize the physical properties of inorganic materials
• To highlight modern uses of thermal analyses of materials.
• When to use and how to get access to these techniques

Outcomes

After completing this unit the student should be able to cope with:

• Synthesis criteria in solid state chemistry
• Phase transition identification
• Choice of adequate thermal analysis method and parameters for different groups of materials
• Choice and combination of the most pertinent analysis techniques, for the characterization of a given solid material

Activities

Lectures: 42 hours;
Practicals: 8 hours;
Project: 2 hours;
Student centered learning: 30 hours;
Total student effort: 82 hours

BIBLIOGRAPHY:

- Solid State Chemistry and its applications- A.R. West- John Wiley and Sons-1995.
- Solid State Chemistry Techniques- A.K. Cheetham, P. Day- Oxford University Press-1988.
- Thermal analysis, B. Wunderlich, Springer
- Thermal analysis of materials, R.F. Speyer, Elsevier
- Inorganic materials Synthesis and fabrication - J. N. Lalena, D. A. Cleary, E. E. Carpenter, N. F. Dean - A John Wiley and Sons-2008
- New directions in solid state Chemistry – C.N.R Rao, J. Gopalakrishnan - Cambridge University Press 1997

RECOMMENDED WEBSITES:
Wikipedia/ thermal analyses

Assessment

• Oral presentation on project (25%)
• Written examination (75%)