Conformational analysis ofortho-substituted diphenyl ethers and diphenylmethanes with linear substituents |
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Authors: | O. V. Shishkin L. G. Kuz'mina |
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Affiliation: | (1) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813 Moscow, Russian Federation;(2) N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 117907 Moscow, Russian Federation |
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Abstract: | Conformational analysis of di-ortho-substituted diphenylmethanes and Biphenyl ethers containing I, CCH, and CCCCH substituents was carried out by the molecular mechanics method using the MM3 program. Several minima on the potential energy surface, which correspond to thegg, gt, tg, andort conformations, were found. An increase in the length of the linear substituent results in a substantial decrease in the difference in the relative energies of conformers. Barriers to conformational transitions between thegt, tg, andort conformers are less than 2 kcal mol–1. The transitionort-gg requires expenditure of energy of up to 5 kcal mol–1. Two valleys of centrosymmetric pairs of thegt, tg, andort conformers are separated by a barrier of up to 6 kcal mol–1.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No, 12, pp, 2882–2885, December, 1996. |
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Keywords: | ortho-substituted diphenylmethanes and diphenyl ethers conformational analysis molecular mechanics |
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