Interaction between carbon dioxide and naphthalene: A molecular modeling approach

Battersb, P., Dean, John, Hitche, S. M., Tomlinson, W.R and Myers, P. M. (1994) Interaction between carbon dioxide and naphthalene: A molecular modeling approach. Journal of Computational Chemistry, 15 (6). pp. 580-587. ISSN 0192-8651

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Abstract

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 MINDO/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 MINDO/3. © 1994 by John Wiley & Sons, Inc.

Item Type:	Article
Subjects:	F100 Chemistry
Department:	Faculties > Health and Life Sciences > Applied Sciences
Depositing User:	John Coen
Date Deposited:	31 Mar 2020 14:07
Last Modified:	01 Apr 2020 07:51
URI:	http://nrl.northumbria.ac.uk/id/eprint/42630

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