Interaction between carbon dioxide and naphthalene: A molecular modeling approach

P. Battersby, J. R. Dean*, S. M. Hitchen, W. R. Tomlinson, P. M. Myers

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)580-587
Number of pages8
JournalJournal of Computational Chemistry
Issue number6
Publication statusPublished - Jun 1994


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