98992 - COMPUTATIONAL METHODOLOGY

Learning outcomes

At the end of the course the student has acquired theoretical skills on the main qualitative and computational quantitative methods to study the properties of health related (photoactive) materials, including complex molecular architectures and their desing.

Course contents

The course is divided into 3 sections:

1. Qualitative Theoretical Models (12h) for the study of reactivity problems in Chemistry and Photochemistry. Specifically: (i) The Woodward-Hoffmann model; (ii) The PMO (Perturbational Molecular Orbital) model, especially within the Frontier Molecular Orbital (FMO) approximation; (iii) The model based on the configuration mixing of electronic states within the Valence Bond approximation (CM-VB). Applications to several important classes of chemical and photochemical reactions.

2. Quantitative Theoretical Models (12h) for the study of reactivity problems in Chemistry and Photochemistry, with an operational illustration of the basic tools of Computational Chemistry and Photochemistry: (i) Algorithms for exploring the potential energy surfaces of excited states and for locating (photo)chemical reaction channels; (ii) Basis sets; (iii) Quantum mechanical methods used to construct such surfaces (HF, Configuration Interaction, MC-SCF, perturbative methods, (TD)DFT); (iv) Hybrid methods such as QM/PCM, QM/MM, etc. Through specific examples, the use of these tools in the virtual design of functional and photoactive molecular materials will be illustrated.

3. Computational Laboratory Exercises (32h). During the laboratory sessions, the quantitative tools described above will be applied to concrete problems of reactivity and structure in Organic Photochemistry, Photobiology, and Materials Chemistry. Laboratory reports for the experiments conducted will be required, and their submission is essential for the official recording of the final grade.

Readings/Bibliography

D.L. Andrews, Lasers in Chemistry, Springer, 3rd edition.

O. Svelto, Principles of Lasers, Plenum Press, 4th edition.

T. H. Lowry & K.S. Richardson, Mechanism and Theory in Organic Chemistry.

R.J. Sundberg & F.A. Carey, Advanced Organic Chemistry.

Scientific papers and other specifically prepared material.

Teaching methods

Lessons and exercises in the classroom for the theory (3 CFU) and computational exercises in the computational laboratory(2 CFU). Lab activity will be eventually finalised to deliver written reports on the computational experiences performed.

All students must attend Module 1, 2 on Health and Safety online:

https://elearning-sicurezza.unibo.it/

https://www.unibo.it/it/servizi-e-opportunita/salute-e-assistenza/salute-e-sicurezza/sicurezza-e-salute-nei-luoghi-di-studio-e-tirocinio

Assessment methods

A single written examination at the end of the semester, with theoretical questions and problems to solve (each one corresponding to a specific maximum score if correctly answered, 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.

Lab reports will be required.

Teaching tools

Lessons and exercises in the classroom for the theory (3 CFU), and computational exercises in the computational laboratory(2 CFU), will be supported by slides show via digital equipments.

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