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A method for the characterization of molecular conformations
Author(s) -
Arteca Gustavo A.,
Mezey Paul G.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320817
Subject(s) - charge density , invariant (physics) , chemistry , electron density , charge (physics) , electron , coupling (piping) , molecule , chemical physics , molecular physics , computational chemistry , physics , materials science , quantum mechanics , metallurgy , organic chemistry
In the course of conformational motions of molecules the changes in shapes of electronic charge distributions follow that of the nuclear framework. However, this coupling between the changes in the nuclear geometry and electron density may depend on the actual nuclear displacement; the coupling may be weak or strong for a given conformational motion. It is of some interest to analyze how faithfully the charge density variations follow the nuclear displacements in a family of conformational rearrangements. In certain cases small conformational changes may induce large changes in the shape of charge density distributions, while in other cases large and qualitatively important conformational changes may involve qualitatively inessential distortions in the shape of electron distributions. In this article we describe a new classification of conformations based on those domains of nuclear configuration space within which the „shape groups” (symmetry independent homology groups) of the electric charge density remain invariant. Such an analysis might be valuable when seeking correlations between molecular structure and certain biological or biochemical activities.