AIMS AND CONTENT

LEARNING OUTCOMES

The course aims to illustrate simple applications of modern Quantum Chemistry to Organic Chemistry and in particular to develop concepts and the application of qualitative and semi-quantitative methods for the description of the reactivity of organic molecules.

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.

TEACHING METHODS

Traditional lessons

SYLLABUS/CONTENT

• 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.Gaussian, depending on the time available).
•  Interpretation of the output of a typical quantumchemical software (Gaussian, depending on the time available).

RECOMMENDED READING/BIBLIOGRAPHY

1. R.B. Woodward e R. Hoffmann: The Conservation of Orbital Symmetry.
2. I. Fleming: Frontier Orbitals and Organic Chemical Reactions.
3. T. A. Albright, J.K. Burdett e M. Whangbo: Orbital Interactions in Chemistry.
4. A. Szabo e N.S. Ostlund: Modern Quantum Chemistry.

TEACHERS AND EXAM BOARD

Exam Board

MAURIZIO FERRETTI (President)

MASSIMO OTTONELLI (President)

MARINA ALLOISIO

CRISTINA ARTINI

MARCELLA PANI

LESSONS

EXAMS

EXAM DESCRIPTION

The oral examination is conducted by two faculty members and has a duration of at least 45 minutes.

In particular, three questions will be administered by blocking topics (Conservation Symmetry and related parties, Theory of frontier orbitals and related parties) aimed at verifying the knowledge,competencesand abilities acquired by the student.

ASSESSMENT METHODS

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.

Exam schedule