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Thermochemical data relative to the complex formation in gas phase derived from computational chemistry

✍ Scribed by A. Hemery; G. Picard; M. Sibony; B. Champin

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 157 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:3<483::aid-qua15>3.0.co;2-a

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✦ Synopsis

The structure and thermodynamics of the gaseous 1:1 addition compound of zirconium Ž . Ž . tetrachloride ZrCl with phosphorus oxychloride POCl have been determined using 4 3 density functional theory calculations; the temperature-dependent values of the entropy of this molecule in the gaseous state have been derived from a structural and a vibrational analysis of this complex. The formation of gaseous ZrCl и POCl from 4 3

gaseous ZrCl and POCl has then been thermodynamically characterized.