화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.116, No.9, 3889-3891, 1994
The Barrier to Interconversion of Cyclohexene
The interconversion process between twisted conformations of cyclohexene via a bent intermediate form is reexamined utilizing previously published far-infrared data along with molecular mechanics (MM3) calculations. This process is treated as a periodic one-dimensional hindered pseudorotation, and it is demonstrated that the anharmonicity in the vibrational data is compatible with a barrier to interconversion in the 8.4-12.1-kcal/mol range. This range is higher than the MM3 value of 7.22 kcal/mol or published values from ab initio calculations.