Physical and computational organic chemistry
Summary
This course introduces modern computational electronic structure methods and their broad applications to organic chemistry. It also discusses physical organic concepts to illustrate the stability and reactivity of organic molecules.
Content
Computational Methods
- Electronic structure approaches for organic chemistry
- Overview of density functional theory and post-Hartree-Fock methods
- Introduction to machine learning methods for chemistr
Fundamentals of physical organic chemistry
- Thermodynamic stabilities
- Stabilizing effects
- Computation of reaction mechanisms
- Radicals, diradicals, carbenes and spin multiplicity
- Kinetic isotope effects
- (Organic reactions dynamics)
Special topic in computational/physical organic chemistry
- Aromaticity
- Molecular Strain
- Linear free energy scaling relationships
- Machine learning models for catalysis
Selected article for presentation
Keywords
Computational organic chemistry, DFT, reaction mechanisms, chemical concepts
Learning Outcomes
By the end of the course, the student must be able to:
- Choose an appropriate computational method to address a given chemistry problem
- Estimate the uncertainties associated with the use of a given computational approach
- Assess / Evaluate the (de)stabilizing effects of a molecule
- Elaborate orbital energy diagrammes
- Interpret the forbidden/allowed nature of a chemical reaction
- Specify the type of kinetic isotope effects
- Identify the main message of an article
Transversal skills
- Communicate effectively, being understood, including across different languages and cultures.
Expected student activities
resolve the mini and maxi quiz
read, understand and present a scientific article
Assessment methods
1/3 présentation; 2/3 oral exam
Resources
Ressources en bibliothèque
Websites
Moodle Link
Dans les plans d'études
- Semestre: Printemps
- Forme de l'examen: Oral (session d'été)
- Matière examinée: Physical and computational organic chemistry
- Cours: 2 Heure(s) hebdo x 14 semaines
- Type: optionnel
- Semestre: Printemps
- Forme de l'examen: Oral (session d'été)
- Matière examinée: Physical and computational organic chemistry
- Cours: 2 Heure(s) hebdo x 14 semaines
- Type: optionnel
- Forme de l'examen: Oral (session d'été)
- Matière examinée: Physical and computational organic chemistry
- Cours: 2 Heure(s) hebdo x 14 semaines
- Type: optionnel