66176 - Physical Chemistry of Functional Materials M

Course Unit Page

Academic Year 2018/2019

Learning outcomes

At the end of the course the student will be familiar with, and will be able to apply, theoretical and computational approaches to the study of the molecular excited states, their properties and the photoiduced chemical reactions involving photoactive materials, including complex molecular architectures. The student will be able to understand and rationalize the properties of the different molecular materials, namely photoactive systems, including interactions with and effects of the environment. The student will know current and potential applications of these materials (e.g., in organic electronics, solar cells, sensors, photonics, etc). The student will gain molecular modelling skills, including HPC based simulations of thermo and photo processes, and will know the basis for the in-silico design of new smart materials, with a specific focus into photoresponsive molecular systems.

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 (4 CFU) for the theory, and computational exercises (2 CFU) in the computational laboratory.

Assessment methods

Single oral exam at the end of the course, with theoretical questions and simple problems to solve. The exam is passed with a minimum score of 18/30.

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