Cycle inversion in 1,3-cyclohexadiene and its 5-alkyl derivatives |
| |
| Authors: | O. V. Shishkin V. B. Zarkhin S. M. Desenko V. D. Orlov T. V. Timofeeva Yu. T. Struchkov |
| |
| Affiliation: | (1) Khar'kov State University, 4 prosp. Svobody, 310077 Khar'kov, Ukraine;(2) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813 Moscow, Russian Federation |
| |
| Abstract: | Cycle inversion in 1,3-cyclohexadiene and its 5-alkyl derivatives is studied by means of the MMP2 molecular mechanics procedure. The choice of a torsion angle between single bonds as a reaction coordinate is justified. Substituents at the C(5) atom (R=Me, Et,i-Pr,t-Bu) are shown to have little effect on the cycle shape, and the equatorial conformer is preferable to the axial one.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1142–1144, June, 1993. |
| |
| Keywords: | 1,3-cyclohexadiene 5-alkyl-1,3-cyclohexadienes molecular mechanics conformational analysis |
| 本文献已被 SpringerLink 等数据库收录！ |
|
