Physical and computational organic chemistry

CH-431 / 2 credits

Teacher: Corminboeuf Anne-Clémence

Language: English

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

In the programs

  • Semester: Spring
  • Exam form: Oral (summer session)
  • Subject examined: Physical and computational organic chemistry
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Type: optional
  • Semester: Spring
  • Exam form: Oral (summer session)
  • Subject examined: Physical and computational organic chemistry
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Type: optional
  • Exam form: Oral (summer session)
  • Subject examined: Physical and computational organic chemistry
  • Lecture: 2 Hour(s) per week x 14 weeks
  • Type: optional

Reference week

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