Interaction between carbon dioxide and naphthalene: A molecular modeling approach

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

doi:10.1002/jcc.540150603

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

Applied Sciences Department

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

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.

Original language	English
Pages (from-to)	580-587
Number of pages	8
Journal	Journal of Computational Chemistry
Volume	15
Issue number	6
DOIs	https://doi.org/10.1002/jcc.540150603
Publication status	Published - Jun 1994

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title = "Interaction between carbon dioxide and naphthalene: A molecular modeling approach",

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. {\textcopyright} 1994 by John Wiley & Sons, Inc.",

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AU - Dean, J. R.

AU - Hitchen, S. M.

AU - Tomlinson, W. R.

AU - Myers, P. M.

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AB - 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.

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JF - Journal of Computational Chemistry

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ER -

Interaction between carbon dioxide and naphthalene: A molecular modeling approach

Abstract

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