A STUDY OF ELECTRONIC-STRUCTURE OF SBCL5.L AND SNCL4.L(2) COMPLEXES BY THE PM3 METHOD

Authors
POLESHCHUK OK KOPUT J LATOSINSKA JN NOGAJ B
Citation
Ok. Poleshchuk et al., A STUDY OF ELECTRONIC-STRUCTURE OF SBCL5.L AND SNCL4.L(2) COMPLEXES BY THE PM3 METHOD, Journal of molecular structure, 380(3), 1996, pp. 267-275
Citations number
45
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
380
Issue
3
Year of publication
1996
Pages
267 - 275
Database
ISI
SICI code
0022-2860(1996)380:3<267:ASOEOS>2.0.ZU;2-R
Abstract
Electronic structures of SbCl5.L and SnCl4.L(2) complexes were studied by the semiempirical PM3 method. The results were compared with the d ata from Cl-35 NQR and Sb-121 NQR studies and Mossbauer spectra. A goo d correlation was obtained between the calculated and experimental val ues of quadrupole coupling constants. The calculated energies of the d onor-acceptor bond formation were compared with the degree of electron density transfer. The derived correlation dependences between the abo ve two parameters suggest different properties for cis and trans compl exes.