Reply to comment on "Internal rotation in conjugated molecules: substituted ethylenes and benzenes"
Reply to comment on "Internal rotation in conjugated molecules: substituted ethylenes and benzenes"
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DOI：
10.1021/j100141a057
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发表时间：
1993-02
期刊：
影响因子：
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通讯作者：
M. Head‐Gordon;J. Pople
中科院分区：
文献类型：
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作者：
M. Head‐Gordon;J. Pople
用从头算分子轨道理论计算了六种共轭乙烯和六种类似取代苯的内旋转势垒。为了正确地描述旋转时部分双键性质的丧失，电子相关被证明是必要的。这种计算是在具有二阶Moller-Plesset微扰理论(MP2)和6-311G**基组的所有分子上进行的，在6-31G**水平上通过Hartree-Fock计算优化了几何结构
Ab initio molecular orbital theory is employed to calculate the barrier to internal rotation in six conjugated ethylenes and the six analogous substituted benzenes. To correctly describe the loss of partial double bond character upon rotation, the inclusion of electron correlation is shown to be necessary. Such calculations are performed on all molecules with second-order MOller-Plesset perturbation theory (MP2) and the 6-311G ** basis set, at geometries optimized by Hartree-Fock calculations at the 6-31G ** level