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Interaction between carbon dioxide and naphthalene: A molecular modeling approach
Author(s) -
Battersby P.,
Dean J. R.,
Hitchen S. M.,
Tomlinson W. R.,
Myers P. M.
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150603
Subject(s) - supercritical carbon dioxide , naphthalene , mindo , chemistry , carbon dioxide , solubility , molecule , solvent , computational chemistry , molecular orbital , organic chemistry
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.