A study by molecular mechanics of the geometric isomers of benzene hexachloride, benzene tetrachloride, and naphthalene tetrachloride

✍ Scribed by Peter B. D. De La Mare; David Hall; Nicola Pavitt

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 785 KB
• Volume: 4
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540040116

✦ Synopsis

Abstract

The MM2 molecular mechanics force field, as modified for halogens, is able to predict the structures, dipole moments, and energies of the isomers of benzene hexachloride. For benzene tetrachloride and naphthalene tetrachloride the field exaggerates the stability of conformers with axial chlorine, but gives satisfactory results if the field is modified to allow for interaction between electronegative substituents and the π electrons.