Effect of electronic interactions between double bonds on the conformational flexibility of 1,4-cyclohexadiene |
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| Authors: | O. V. Shishkin A. S. Polyakova O. V. Prezhdo S. M. Desenko V. D. Orlov Yu. T. Struchkov |
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| Affiliation: | (1) Khar'kov State University, 4 pl. Svobody, 310077 Khar'kov, Ukraine;(2) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813 Moscow, Russian Federation |
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| Abstract: | The electronic structure of 1,4-cyclohexadiene for various angles between the double bond planes has been calculated by the AM1 method. The effects of through-bond and through-space interactions, which result in flattening and unflattening, respectively, are oppositely directed. These effects are specified for various bending angles. In addition to steric factors, electronic factors affect the conformational flexibility of 1,4-cyclohexadiene.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1676–1677, September, 1994. |
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| Keywords: | conformational analysis 1,4-cyclohexadiene, conformational flexibility |
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