A non-traceless molecular pseudotensor for a description of the HTP

Citation
Hg. Kuball et al., A non-traceless molecular pseudotensor for a description of the HTP, MOLEC CRYST, 352, 2000, pp. 629-638
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Volume
352
Year of publication
2000
Pages
629 - 638
Database
ISI
SICI code
Abstract
For a description of the HTP with quantities determined by structural eleme nts of a molecule, the chirality interaction tensor (W) double under bar ha s been introduced. The diagonal elements of (W) double under bar with respe ct to the principal axes of the order tensor of some unbridged 1,1'-binapht hyls have been determined from the temperature dependence of the HTP and th at of the order tensor. The distinct smaller W-ii* (i=1,2,3) of unbridged 1 ,1'-binaphthyls in comparison to those of bridged 1,1'-binaphthyls can be e xplained as a result of an ordering phenomenon originated by the large ampl itude motion about the dihedral angle phi of the naphthyl-naphthyl bond. Th ere is no necessity to assume a chiral zero for the diagonal elements of (W ) double under bar for conformers with a dihedral angle between 0 degrees l ess than or equal to phi less than or equal to 180 degrees.