States, dynamics and reactivity of molecules: interrelated quantum and classical concepts

The course is addressed to 5th- and 6th-year students, as well as post-graduate students, who major not only in physical chemistry, but also in organic and inorganic chemistry, enzymology and chemistry of natural compounds. In the course, the hierarchy of approaches and conceptual relation between the quantum mechanical methods of describing stationary states and dynamics of molecular systems, including the reactive collisions, and the basic theories of chemical kinetics discussed in preceding general course of physical chemistry are presented. Furthermore, modern quantum chemical methods used for the analysis of conformational and reactive dynamics of molecular systems under diverse physical conditions are considered; the ways of introducing classical reactivity indices (such as electronegativity, chemical potential. chemical hardness and global softness, relative electro- and nucleophilicity) and estimating them based on the results of stationary quantum chemical simulations are theoretically founded; and their application in the analysis of mechanisms of chemical reactions based on a number of basic principles is discussed.