DISYMMETRY INDEXES BASED ON OPTICAL ROTATIONAL POLARIZABILITY OF CHIRAL MOLECULES

Citation
Av. Luzanov et al., DISYMMETRY INDEXES BASED ON OPTICAL ROTATIONAL POLARIZABILITY OF CHIRAL MOLECULES, Journal of structural chemistry, 39(2), 1998, pp. 261-267
Citations number
25
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
ISSN journal
00224766
Volume
39
Issue
2
Year of publication
1998
Pages
261 - 267
Database
ISI
SICI code
0022-4766(1998)39:2<261:DIBOOR>2.0.ZU;2-R
Abstract
New molecular disymmetry indices are suggested based on an analysis of the moments of rotational polarizability defining optical activity. I t is shown that the fourth moment of rotational polarizability coincid es with the electron-kinematic index of chirality, introduced previous ly by one of the authors. The norm of imaginary frequency rotational p olarizability is suggested for use as an additional disymmetry index. Illustrative Hartree-Fock calculations of these chirality indices with the 6-31G basis set are performed for hydrogen peroxide, water trimer , and some amino acids.