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Fiches de cours 2017-2018
Physical and computational organic chemistry
CH-431
Enseignant(s) :
Corminboeuf Anne-ClémenceLangue:
English
Summary
This course introduces 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
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 physical organic chemistry
- Aromaticity
- Carbocation
- Molecular Strain
Selected article for presentation
Keywords
Computational organic chemistry, 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 weekly mini-quiz and the two 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
- SemestrePrintemps
- Forme de l'examenOral
- Crédits
2 - Matière examinée
Physical and computational organic chemistry - Cours
2 Heure(s) hebdo x 14 semaines
- Semestre
Semaine de référence
Lu | Ma | Me | Je | Ve | |
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8-9 | |||||
9-10 | |||||
10-11 | Bch5310 | ||||
11-12 | |||||
12-13 | |||||
13-14 | |||||
14-15 | |||||
15-16 | |||||
16-17 | |||||
17-18 | |||||
18-19 | |||||
19-20 | |||||
20-21 | |||||
21-22 |
Cours
Exercice, TP
Projet, autre
légende
- Semestre d'automne
- Session d'hiver
- Semestre de printemps
- Session d'été
- Cours en français
- Cours en anglais
- Cours en allemand