✦ LIBER ✦

Interaction between carbon dioxide and naphthalene: A molecular modeling approach

✍ Scribed by P. Battersby; J. R. Dean; S. M. Hitchen; W. R. Tomlinson; P. M. Myers

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 475 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540150603

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✦ Synopsis

The formation of a charge-transfer complex between carbon dioxide and naphthalene was studied using a molecular modeling program, with the aim of studying the solubility of naphthalene in supercritical carbon dioxide. The orbitals involved in the formation of the complex were studied using MIND0/3 as the semi-empirical method. A solvent cage was constructed, and the maximum number of carbon dioxide molecules to surround naphthalene was found to be 20. The heat of interaction of the complex was obtained using MIND0/3.

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