Избранные главы химии
(курсы по выбору на английском языке)
States, dynamics and reactivity of molecules:
interrelated quantum and classical concepts
Лектор(ы):
д.ф.-м.н., проф. Новаковская Юлия Вадимовна (Yu.V. Novakovskayа)
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.