M1 - Theoretical Chemistry and Modeling

The objectives of the course are to explain the macroscopic behavior of systems through their microscopic description and to present the universal characteristics in the study of thermodynamic systems.

1. Thermodynamics Review
2. A More General Approach to Statistical Thermodynamics

III. General Considerations on Systems of Identical Particles Without Interaction

1. Applications of Boltzmann Statistics
2. An example of how another statistic is used: blackbody radiation.

Hourly volumes*:

CM: 30

TD: 10

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NMR:

Liquid-phase NMR (Nuclear Magnetic Resonance) is an essential spectroscopic analytical method for chemists, enabling, in particular, the determination of the structure of small organic molecules or macromolecules in solution, as well as the study of dynamic phenomena... The objective of this course unit is to understand the phenomena involved in this technique and to relate them to the various structural insights provided by this method. The goal is to be able to interpret the spectral data obtained from this analysis to elucidate the structure and stereochemistry of organic molecules or the structures of polymers, or to monitor reactions.

X-ray diffraction:

X-ray diffraction is a powerful, non-destructive technique for characterizing the crystalline structure of materials; it is also capable of providing crystallographic and structural information, such as lattice parameters and atomic positions. This includes all crystalline materials, such as ceramics, materials for energy and information storage and processing, as well as organic molecules and metal complexes (interatomic distances and angles, stereochemistry (chirality, stereoisomerism, etc.), intra- and intermolecular bonds, etc.). The objective of this course unit is to provide an introduction to crystallography and diffraction, with the goal of understanding the operation and characteristics of an X-ray diffractometer, as well as interpreting diffraction patterns (structural analysis, lattice parameters).

Hourly volumes*:

            CM: 10

            TD: 10

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The HAC720C module covers “advanced inorganic materials” in five main sections. The^first section is devoted to general principles of inorganic materials and addresses structure-property relationships; particular attention is given to chemical bonding, the real crystal, and polycrystalline solids; the various classes of inorganic materials are described. The^second part focuses on ceramic materials (definitions and properties) and their synthesis (raw materials, including clays; shaping; drying and debinding; sintering); a distinction is made between traditional ceramics and technical ceramics (synthesis routes for oxide and non-oxide ceramics). Part³ covers glasses (classification and synthesis methods) and glass-ceramics (devitrification and soft chemistry); their properties and applications are also discussed. Part⁴ is dedicated to metals: properties of metals and metal alloys; metal nanoparticles; and catalytic materials. Part⁵ is devoted to inorganic materials developed for energy applications; ceramics (oxide and non-oxide; nanostructured) and metal hydrides are described (properties and synthesis) through several examples and in the context of their applications (batteries, hydrogen storage, and carbon dioxide capture).

Hourly volumes*:

CM: 1:00 p.m.

TD: 7:00 a.m.

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- Review of the thermodynamics of single-component systems.

- Fundamentals of thermodynamics for multicomponent systems. Chemical potential, the Gibbs-Duhem relation, variance.

- Overview of thermal analysis techniques used to construct binary and ternary phase diagrams: ATG, ATD, and DSC

- Construction and interpretation of binary phase diagrams based on thermodynamic variables. Gibbs free energy, pressure, and temperature diagrams as functions of the composition of the binary mixture. Liquid-liquid, liquid-vapor, and solid-liquid mixtures.

- Phase transitions: first- and second-order transitions, critical points. Examples.

- The supercritical state: definition, thermodynamic properties, and the most widespread industrial applications.

- Construction and interpretation of ternary phase diagrams: variance, definitions of ternary eutectics, first- and second-order peritectics, isothermal sections, and study of alloy cooling.

Hourly volumes*:

CM: 13

TD: 7

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This course unit will cover the fundamental concepts and practical tools of chemometrics through: - statistical data analysis;

• the laws of probability;
• confidence interval estimation;
• parametric and nonparametric tests.

An introduction to experimental design will be offered at the end of the module.

Hourly volumes*:

CM: 7 a.m.

TD: 1:00 p.m.

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The first part of the course presents the fundamentals of transition-metal organometallic chemistry. It begins with a description of the metal-carbon bond to facilitate an understanding of its stability and chemical reactivity.  Next, we will demonstrate the power of this synthetic tool for forming C–H, C–C, and other bonds. Examples of their applications in various fields will help students grasp these reactions and their areas of application: fine chemistry, industrially important catalytic transformations, the synthesis of natural products, and the preparation of materials.

The second part of this course is devoted to the chemistry of heteroelements, with a focus on silicon, tin, and boron. This part aims to present the various methods for preparing boron-, tin-, and silicon-based reagents, as well as the main transformations carried out with these compounds, including their applications in organic synthesis and materials synthesis.

CM: 1:00 p.m. 

TD: 7 H

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The syllabus for this course unit focuses on describing the principles and applications of the main methods used for the structural characterization of solids, thin films, surfaces, and interfaces, as well as several examples of their applications in materials chemistry. It covers the following techniques.

• Introduction to Solid-State NMR (NMR Signals, Interactions in Solid-State NMR, Magic-Angle Rotation, NMR Sequences, Cross-Polarization, Instrumentation, etc.)
• Electron microscopy: principles and applications of scanning and transmission electron microscopy and related techniques (EDS microanalysis).
• Spectroscopic methods: Raman spectroscopy, photoelectron spectroscopy, X-ray spectroscopy (XAS, XRF, etc.), Mössbauer spectrometry.

Hourly volumes*:

            CM: 10 a.m.

            TD: 10 a.m.

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This lecture, delivered entirely in English, provides a basic introduction to crystallography and electron diffraction for beginners. X-ray diffraction is an important characterization technique in modern chemistry; the majority of crystalline structures in inorganic and organic solids have been determined using this method. It is therefore important for all students to understand its basic concepts and instrumentation. The course explains the principles of X-ray diffraction, along with the geometry and symmetry of X-ray patterns. In addition to the principles of interaction between X-rays and matter, it covers how to obtain quantitative intensities for single-crystal and powder diffraction patterns. It naturally includes an understanding of lattice planes and the concept of the reciprocal lattice, along with the construction of the Ewald sphere. Furthermore, it provides a basic understanding of the Fourier transform relationship between the crystalline structure and the diffracted intensities, as well as the concept of the reciprocal lattice.

Electron diffraction is a technique that complements X-ray diffraction and provides information on the symmetry and geometry of the materials under study. In this course, we will therefore explore the methods for obtaining electron diffraction patterns and interpreting them. We will be able to determine the lattice parameters, the reflection conditions, and the possible space groups.

This lecture also serves as an introduction to the lecture "Electron Microscopy and Crystallography II"

CM: 14

TD: 6

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This course is designed to build on the fundamentals of organic chemistry and coordination chemistry covered in the third year of the bachelor’s program and to introduce concepts related to molecular engineering and molecular chemistry. The course consists of lectures and tutorials. Students will prepare for certain lectures and tutorials using provided course materials, enabling them to actively participate in class and tutorials, understand the concepts presented, and acquire the necessary skills. A study plan and related activities will be provided. For students who have not covered the fundamentals of coordination chemistry and organic chemistry, relevant materials will be made available.

Coordination Chemistry: The course will cover various aspects of transition metal and lanthanide complexes, molecular materials (polynuclear complexes and coordination polymers with extended structures, such as MOFs, etc.), as well as their properties and applications. Structural aspects, bond characterization, properties, and issues related to stability and reactivity will be addressed. Emphasis will be placed on the complexation effect and the stability of complexes of metals, lanthanides, and actinides with certain ligands, with a view to applications in the biomedical field (imaging and therapy), decontamination (nuclear field), etc. The electronic properties (relaxivity, magnetism) and optical properties (absorption, luminescence) of these complexes will be discussed and placed in the context of applications in various fields, such as imaging, electronics, sensors, etc.

Organic Chemistry: This course builds on the knowledge acquired during the Bachelor’s program and will provide a systematic study of the main reaction mechanisms in organic chemistry, establishing a common foundation for all students in the Master’s in Chemistry program. The main processes (substitution, addition, elimination, transposition, etc.) and their essential characteristics and applications to mechanistic sequences will be examined. This course is designed to equip students with general tools for analyzing mechanisms (ionic, radical, and concerted) so they can understand these mechanisms in all their variety.

Hourly volumes*:

CM: 1:00 p.m.

TD: 7 H

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The professional project bridges the gap between traditional practical work and laboratory or industry internships. It takes the form of a supervised project in which students are placed in a professional setting through collaborative (group) work based on the completion of a project addressing a problem identified by a company, local government, nonprofit organization, or academic institution. It is part of the core curriculum of the Master’s in Chemistry and is carried out under the supervision of a faculty member or industry professional serving as a mentor. Conducted throughout the semester, this project aims to integrate and reinforce the knowledge and skills acquired during the undergraduate and early Master’s programs through this professional scenario. These real-world scenarios will be directly related to the Master’s track chosen by the students. In addition to disciplinary skills in chemistry, students will also acquire interpersonal, organizational, and communication skills—which are intrinsically linked to project management—thereby equipping them for their future professional careers.

Addressing a research problem: an example of the synthesis of new phosphorescent materials.

Hourly volumes*:

CM: 5 hours

TD: 5 hours

Practical Training: 40 hours

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The purpose of this course is to provide and explore the theoretical foundations associated with certain modeling methods found in various fields, ranging from “small molecules” to living organisms and materials. This course aims to address, in part, three questions: 1) Why model? 2) What to model? 3) How to model?

Hourly volumes*:

CM: 14

TP: 6

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A 2- to 4-month internship must be completed in a research or research and development laboratory specializing in theoretical chemistry. Students will thus have the opportunity to complete this internship in academic or private research laboratories. Subject to prior approval by the faculty (the internship topic must be related to the master’s program curriculum, and the environment and resources must be adequate), students may seek a host team in an academic setting at the institutes of the Chemistry Cluster at the University of Montpellier, in academic laboratories outside the University of Montpellier (in France or abroad), or in the private sector (chemical and pharmaceutical industries, etc.).

This internship, which lasts 2 to 4 months, may begin in mid-May after the exam period and may not exceed 4 months.

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This course provides the theoretical foundations for analyzing the microscopic origins of unusual physicochemical properties.

The course covers properties that are of critical importance due to the intensity of the research they inspire and their technological applications: electron transfer, magnetism, photomagnetism, bistability, conduction, etc. Several types of compounds will be studied: molecular switches, mono- and multi-radical aromatic molecules, and strategies for assembling ordered, high-spin organic structures; spin-transition compounds; magnetic molecules; and poly-metallic complexes with ferro-, antiferro-, or ferrimagnetic coupling.

1. Derivation of simple models for strongly correlated (Heisenberg) systems.
2. Hydrocarbon Compounds: Aromaticity and Magnetic Properties of Polyradical Cyclic and Polycyclic Systems.
3. Monometallic complexes: spin-transition compounds (crystal field and ligand field theories, the concept of bistability). Magnetically anisotropic compounds (spin-orbit coupling), leading to molecular magnets (hysteresis)...
4. Bimetallic complexes: electron transfer (molecular switches) in mixed-valence compounds and spin exchange in magnetic compounds (ferromagnetic and antiferromagnetic couplings), photomagnetism.

Hourly volumes*:

CM: 24

TP: 8

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This course is designed to deepen and expand the theoretical knowledge students acquired in the areas of
spectroscopy during their bachelor’s degree program.

Hourly volumes*:

CM: 15

TD: 9

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This learning unit will explore, in small groups or through individualized instruction, educational tools and best practices related to communication and career integration, through:

• assessments of knowledge, skills, competencies, interpersonal skills, and motivation;
• raising awareness of job-search techniques;
• CV and cover letter writing;
• rules for oral and written communication;
• mock job interviews.

Practical exercises directly related to the industries targeted by the students’ respective programs will be offered.

TP: 8:00 p.m.

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The electronic and optical properties of solids are central to numerous applications in the fields of energy (photovoltaic panels, passive coolants, etc.), light generation (white LEDs, lasers, etc.), and electronics (components, microprocessors, etc.). Following an introduction to these various fields of application, this course unit aims to define the key concepts necessary for mastering both the electronic and optical properties of materials—properties that are essential for understanding the most advanced technologies.

Hourly volumes*:

            CM: 11: 00 a.m.

            TD: 9: 00 a.m.

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A general overview of the coordination chemistry of the f-elements will be presented through the concepts of atomistics, oxidation state, and coordination polyhedra, with the aim of highlighting the specific characteristics of the f-elements. Direct comparisons will be made with the coordination chemistry of transition metals, and applications related to nuclear chemistry will be discussed.

Hourly volumes*:

            CM: 12:00 p.m.

            TD: 8:00 a.m.

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