3 ECTS credits
90 h study time
Offer 1 with catalog number 4023197FNR for all students in the 1st semester at a (F) Master - specialised level.
The course focuses on chemical concepts and interpretative quantum chemical techniques to characterize chemical bonding and reactivity. The first part of this module is aimed to explain the concept of chemical bonding from molecular orbital-based theory as well as valence bond theory. These theories provide a solid background to qualitative describe the electronic structure of molecules. Then, different population analysis based on the electron density will be introduced as a reference-state-free method to interpret chemical bonding. Atoms in Molecules, Hirshfeld and Voronoi atomic charges will be covered, as well as Natural Bond Orbital Analysis. These tools will be complemented with state-of-the-art tools such as energy decomposition schemes, the electron localization function (ELF) and the non-covalent interactions (NCI), with a particular emphasis on intermolecular interactions. In addition, the student will be introduced to the controversial concept of aromaticity and how this property can be quantified using a series of global and local descriptors rooted on the energetic, magnetic, reactivity, structural and electronic criteria.
On the second part of this course, a quantitative approach to the analysis of chemical reactivity will be addressed. Different quantum chemical techniques to investigate the factors affecting the reaction rates and thermodynamics will be introduced. In particular, we will provide an account of the activation-strain model of chemical reactivity and its recent applications in the fields of catalysis and organic chemistry. Besides fragment-based approaches, we will introduce several quantities derived from density functional theory that directly relate to chemical concepts and reactivity of molecules.
HOC
Part 1: Chemical bonding
Chemical bonding types
1.2 Molecular orbital theory vs Valence bond theory
1.3 Qualitative description of bonding: orbital diagrams
Part 2: New tools for chemical bonding analysis
Quantum theory of Atoms in Molecules
Voronoi and Hirshfeld atomic partitioning schemes
The electron localization function (ELF)
Energy decomposition analysis: EDA-NOCV method
Natural bond orbitals (NBO) and natural population analysis
Noncovalent interactions: the NCI index
Part 3: Aromaticity as a central concept in Chemistry
Definition of the aromaticity concept
Aromaticity descriptors
Local vs global aromaticity
Part 4: Chemical reactivity as described by quantum chemical methods
Transition state theory
Analyzing reaction rates with the activation strain model
Conceptual Density Functional Theory
The WPO consists of a number of computer classes, which are designed to deepen the theory and to provide a 'hands-on' expertise in applying chemical concepts and interpretative quantum mechanical methods to solve concrete problems in chemistry.
Digital course material (Mandatory): Slides, Pointcarre
Book (Recommended): The chemical bond: fundamental aspects of chemical bonding, G. Frenking, S. Shaik, Wiley 2014.
Book (Recommended): Introduction to computational chemistry, F. Jensen, 2nd ed., Wiley, 2007
Book (Recommended): Essentials of Computational Chemistry, C. J. Cramer, Wiley, 2004
Some review papers will be distributed during the course.
On completion of the course, a student should be able to:
Use molecular orbital theory to describe the electronic structure and chemical bonding in polyatomic molecules.
Understand and calculate the atomic populations and bond-orders using different atomic partitions, as well as the identification of valence electrons, lone-pairs and bonding regions.
Perform chemical bonding analysis using state-of-the-art conceptual techniques
Assess the aromaticity of organic and inorganic species through electronic, energetic, magnetic, structural and reactivity criteria.
To investigate and rationalize chemical reactivity with a toolbox of quantum chemistry approaches.
Overall, the students will be able to choose the adequate tool upon given a chemical problem, from bonding analysis to chemical reactivity.
The final grade is composed based on the following categories:
Other Exam determines 100% of the final mark.
Within the Other Exam category, the following assignments need to be completed:
Continuous evaluation: In each computer session, an assignment is given related to the topics introduced in the theoretical classes. Each student has to make a throughout analysis of a given chemical problem, relying on the application and interpretation of several interpretative tools introduced in this course. A written report has to be handled at the end of the course, containing an introduction, theoretical background, the results and complementary analyses. The reports count for 50% of the final mark.
Periodic evaluation: Oral exam for that comprises 50% of the final mark. In this examination, we will discuss the practical reports and evaluate the knowledge and insight of the student into the interpretative quantum chemical approaches and chemical concepts.
This offer is part of the following study plans:
Master of Chemistry: Analytical and Environmental Chemistry
Master of Chemistry: Chemical Theory, (Bio)Molecular Design and Synthesis