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Conformational energy analysis of substituted diphenylethanes: Part II. Empirical energy calculations on stilbene dihalogenides
Authors:P Ivanov  I Pojarlieff
Institution:Institute of Organic Chemistry, Bulgarian Academy of Sciences, 1113, SofiaBulgaria
Abstract:The geometry and energy of the stable conformations of the isomeric forms of 1,2-halogeno-1,2-diphenylethanes have been obtained by means of empirical energy functions. A minimization of the conformational energy with respect to the torsion angles and the valence angles around the asymmetrically substituted carbon atoms has been carried out. The evaluated populations of the stable conformations showed good agreement with available experimental data. CNDO/2 calculations on the low-energy conformations of the isomeric forms of 1,2-difluoro-, 1,2-fluorochloro-, and 1,2-dichlorodiphenylethane have been carried out. These yielded improved estimates of the dipole moments for the dichloro isomers.
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