ORGANIC PHYSIC CHEMISTRY
The course aims to illustrate the simplest applications of modern quantum chemistry to organic chemistry: concepts and use of qualitative/semi-quantitative methods for the description of chemical reactions.
AIMS AND LEARNING OUTCOMES
In particular, will be provided the elements to rationalize organic reactivity through symmetry properties (Woodward-Hoffmann rules) of the reactants and/or products, or by the analysis of the reaction profile (Frontier orbitals theory). It will also be provided (depending on the time available) of the the basic elements of quantum mechanics aimed at the description of ab-initio and semi-empirical methods used for the calculation of molecular properties.
- Introduction: definition of: transition state, activated complex, reaction profile, methods for predicting the rectivity of a molecule.
- Symmetry (notes), non-intersection rule.
- Molecular orbital symmetry conservation: construction of correlation diagrams for some typical types of reactions (cycloadditions, electrocyclic reactions).
- Theory of frontier orbitals: Klopman-Salem equation demostration.
- Applications of the Klopman-Salem equation (eg derivation of the Woodward-Hoffmann rules, HSAB theory).
- Recalls of basic concepts of quantum mechanics.
- Ab-initio and semi-empirical methods (notes).
- Modeling of chemical-physical properties of molecular systems.
- Interpretation of the output of a typical quantumchemical software (Gaussian, depending on the time available).
- A. Szabo e N.S. Ostlund: Modern Quantum Chemistry.
- R.B. Woodward e R. Hoffmann: The Conservation of Orbital Symmetry.
- I. Fleming: Frontier Orbitals and Organic Chemical Reactions.
- T. A. Albright, J.K. Burdett e M. Whangbo: Orbital Interactions in Chemistry.
- J. B. Foresman e A. Frisch: Exploring Chemistry with Electronic Structure Methods.
Ricevimento: All days, by appointment.
MARINA RUI (President)
MASSIMO OTTONELLI (President)
It is evaluated the student's ability to apply the methods studied, in the description of the molecules reactivity properties, by discussing specific cases combined with an audit of the depth and coherency of the knowledge and methodolgy described in the course. The oral examination is conducted by two faculty members and has a duration of at least 30 minutes.