THERMOCHEMICAL DATA RELATIVE TO THE COMPLEX-FORMATION IN GAS-PHASE DERIVED FROM COMPUTATIONAL CHEMISTRY

Authors
HEMERY A PICARD G SIBONY M CHAMPIN B
Citation
A. Hemery et al., THERMOCHEMICAL DATA RELATIVE TO THE COMPLEX-FORMATION IN GAS-PHASE DERIVED FROM COMPUTATIONAL CHEMISTRY, International journal of quantum chemistry, 61(3), 1997, pp. 483-489
Citations number
32
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
61
Issue
3
Year of publication
1997
Pages
483 - 489
Database
ISI
SICI code
0020-7608(1997)61:3<483:TDRTTC>2.0.ZU;2-3
Abstract
The structure and thermodynamics of the gaseous 1:1 addition compound of zirconium tetrachloride (ZrCl4) with phosphorus oxychloride (POCl3) have been determined using density functional theory calculations; th e temperature-dependent values of the entropy of this molecule in the gaseous state have been derived from a structural and a vibrational an alysis of this complex. The formation of gaseous ZrCl4 . POCl3 from ga seous ZrCl4 and POCl3 has then been thermodynamically characterized. ( C) 1997 John Wiley & Sons, Inc.