CH-431 / 2 crédits

Enseignant: Corminboeuf Anne-Clémence

Langue: Anglais


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

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

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
  • 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

Semaine de référence

 LuMaMeJeVe
8-9     
9-10     
10-11     
11-12     
12-13     
13-14     
14-15     
15-16     
16-17     
17-18     
18-19     
19-20     
20-21     
21-22