B1726 - MATERIALI MOLECOLARI E FUNZIONALI

Learning outcomes

At the end of the course the student is able to rationalize in molecular terms the properties of various materials, in particular photoactive ones, including their interactions with the environment, and knows the main current or potential technological applications (e.g. in organic electronics, solar cells, sensors, photonics) and the possible environmental implications of their use. He has skills in molecular modeling, computer simulation of thermal and photochemical processes and design and production of new "smart" products or materials, with particular reference to photoactive molecular systems.

Course contents

Required skills: A basic knowledge of quantum chemistry and spectroscopy 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 quantitive theoretical tools of Computational (Photo)Chemistry, spanning post-HF quantum mechanical methods (such as MC-SCF and MR-PT2 approaches) and potential energy surface mapping algorithms (such as the Newton-Raphson and IRC methods), are also illustrated during classes and applied during the laboratory exercises, to solve actual problems of structure and reactivity in Photochemistry, Photobiology and Material Chemistry.

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 for the theory, and computational exercises in the computational laboratory.

As concerns the teaching methods of this course unit, all students must attend Module 1, 2 [https://www.unibo.it/en/services-and-opportunities/health-and-assistance/health-and-safety/online-course-on-health-and-safety-in-study-and-internship-areas] on Health and Safety online”.

Assessment methods

Single written exam at the end of the course, with theoretical questions and simple problems to solve (each one corresponding to a specific maximum score, for a total of 33 points equivalent to a final mark of 30 with Lode). The exam is passed with a minimum score of 18/30.

Teaching tools

On-the-fly hand written board and slides show with digital equipments 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