INTERACTION BETWEEN CARBON-DIOXIDE AND NAPHTHALENE - A MOLECULAR MODELING APPROACH

被引：6

作者：

BATTERSBY, P

DEAN, JR

HITCHEN, SM

TOMLINSON, WR

MYERS, PM

机构：

[1] UNIV NORTHUMBRIA, DEPT CHEM & LIFE SCI, NEWCASTLE UPON TYNE NE1 8ST, TYNE & WEAR, ENGLAND

[2] PHASE SEPARAT LTD, DEESIDE CH5 2NU, CLWYD, WALES

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1994年 / 15卷 / 06期

关键词：

D O I：

10.1002/jcc.540150603

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. (C) 1994 by John Wiley & Sons, Inc.

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页码：580 / 587

页数：8

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