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

Autor:	Nicola Pavitt, Peter B. D. de la Mare, David Hall
Rok vydání:	1983
Předmět:	chemistry.chemical_element General Chemistry Photochemistry Computational Mathematics Dipole chemistry.chemical_compound chemistry Computational chemistry Tetrachloride Halogen Chlorine Benzene Conformational isomerism Cis–trans isomerism Naphthalene
Zdroj:	Journal of Computational Chemistry. 4:114-122
ISSN:	1096-987X 0192-8651
DOI:	10.1002/jcc.540040116
Popis:	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.
Databáze:	OpenAIRE
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