Premium
Semiempirical Use of Chirality Functions for the Description of the Optical Activity of Methane Derivatives in the Transparent Region
Author(s) -
Richter Wolf Jürgen,
Richter Bernd,
Ruch Ernst
Publication year - 1973
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.197300301
Subject(s) - chirality (physics) , methane , function (biology) , component (thermodynamics) , rotation (mathematics) , chemistry , optical rotation , computational chemistry , chemical physics , quantum , molecular physics , physics , quantum mechanics , mathematics , organic chemistry , geometry , evolutionary biology , nambu–jona lasinio model , biology , quark , chiral symmetry breaking
The optical activity can provide detailed information about the configuration and conformation of methane derivatives if the chirality function is resolved, according to the theory of chirality functions [3] and the quantum mechanical theory of the optical activity of methane derivatives [4] , into its components which are compared with experimental data. A first step in this direction is undertaken in the present article and it will be shown that the second approximation method for determining the conformationally independent contribution to the optical activity yields quantitatively good results. Description of the overall optical rotation by this component is expectedly poor where interactions between ligands, e. g. hydrogen bonding, tend to favor specific conformations. A quantitative understanding of such additional effects appears promising in conjunction with analyses of the kind described.