A SEMIEMPIRICAL SCALED FORCE-FIELD FOR SIMPLE SHORT-CHAIN PHOSPHAZENES CL3P=N-(PCL2=N)(N-1)-P(O)CL-2 (N=1 AND 2)

Authors
ELASS A DHAMELINCOURT P BECQUET R VERGOTEN G
Citation
A. Elass et al., A SEMIEMPIRICAL SCALED FORCE-FIELD FOR SIMPLE SHORT-CHAIN PHOSPHAZENES CL3P=N-(PCL2=N)(N-1)-P(O)CL-2 (N=1 AND 2), Journal of molecular structure, 384(1), 1996, pp. 41-54
Citations number
21
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
384
Issue
1
Year of publication
1996
Pages
41 - 54
Database
ISI
SICI code
0022-2860(1996)384:1<41:ASSFFS>2.0.ZU;2-P
Abstract
The present paper reports a set of force constants calculated with a M NDO hamiltonian and scaled using a non-linear optimization procedure t o reproduce the observed vibrational frequencies of simple short-chain phosphazenes. The results support the presence of a lower energy conf ormer of O=P(Cl)(2)-N=P(Cl)(3). Normal coordinate analysis of O=P(Cl)( 2)-N=P(Cl)(2)-N=P(Cl)(3) was also carried out. Conformations, bonding and flexibility are discussed in terms of force field and vibrational frequencies.