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本文用量子化学的MNDO方法对1,2-二苯乙烯的构象进行了研究。计算结果表明,反式二苯乙烯的能量低于顺式,即反式构象比顺式稳定。反式和顺式构象都不是平面型,反式最稳定构象的两个苯环分别偏离平面20.4°,27.8°,这一结果与气相电子衍射法所测得的苯环偏离平面约30°的结果基本一致。计算求得苯环绕c-ph键旋转势垒为4.67Kcal·mol-1,这一数据能很好地解释为什么气相电子衍射测得苯环绕c-ph键旋转约30°而X光衍射测得反式二苯乙烯为平面型分子,即两个苯环处于同一个平面。
Abstract：The conformation of stilbene has been investigated by MNDO method, The calculated results show that the most stable confomations of the cis and trans stilbene are noplanar, in the trans isomer, the phenyl groups are rotated φ1=20.4°and φ2=27.8°about the C-Ph bonds, respectively, the trans isomer is more stable than the cis isomer. It is in good agreement with the gas phase electron diffraction data, which suggests that the phenyl rings are rotated 30. The calculated results account for very well the difference of the experimental datas between the gas phase electron diffraction and X-ray diffraction.
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基本信息:
引用信息:
[1]唐明生,郭益群,杨卫芳.1,2—二苯乙烯构象的量子化学研究[J].郑州大学学报(自然科学版),1990(02):98-100.
1990-07-02
1990-07-02