66191 - Theoretical and Computational Chemistry M

Learning outcomes

The student learns the basic theoretical tools to study electronic states, their properties and (photo)chemical reaction paths.

Course contents

Required skills: A basic knowledge of quantum chemistry, spectroscopy and photochemistry is required.

Content: The rational is provided for the use and the application of theoretical models (such as PMO, VB-Configuration Mixing, Correlation Diagrams, etc) to the understanding, modeling and prediction of chemical reactivity in (Photo)chemistry. The fundamental tools of Computational (Photo)chemistry are also provided and applied during the laboratory exercises, to solve actual problems of structure and reactivity in Photochemistry, Photobiology and Material Chemistry. Examples will be shown for the rational design of photoactive molecular materials.

Readings/Bibliography

Mechanism and Theory in Organic Chemistry Lowry, T. H.; Richardson K. S.
Advanced Organic Chemistry Sundberg, R. J. ;F. A. Carey
Scientific papers and other specifically prepared material.

Teaching methods

Lessons in the classroom (3 CFU) for the theory, and computational exercises (2 CFU; 1 CFU for the Industrial Chemistry course) in the computational laboratory.

Assessment methods

Single written exam at the end of the course, with theoretical questions and problems to solve. The exam is passed with a minimum score of 18/30 (each question/problem in the test is assigned a known score if correctly answered).

Teaching tools

Projector for transparencies and slides in the classroom.

Workstations and software packages are used in the Computational Lab to explore and study reaction mechanisms in (Photo)Chemistry.

Office hours

See the website of Marco Garavelli