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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Sum-over-states calculation of the specific rotations of some substituted oxiranes, chloropropionitrile, ethane, and norbornenone
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Sum-over-states calculation of the specific rotations of some substituted oxiranes, chloropropionitrile, ethane, and norbornenone

机译：一些取代的环氧乙烷，氯丙腈，乙烷和降冰片烯的比旋光度的加和状态计算

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摘要

A sum-over-states approach has been applied to the calculation of the specific rotations of several substituted oxiranes, 2-chloropropionitrile, and 30 degrees-rotated ethane. In each case, the first few excited states proved to have only a relatively small effect on the calculated specific rotation. It was necessary to use a very large number of excited states in order to achieve convergence with the results of the more direct linear response method. However, the latter does not give information on which excited states are important in determining the specific rotation. Norbornenone is unique in that its greatly enhanced specific rotation as compared to norbornanone is associated with the low-energy n-pi* transition. The CC bond orbitals interact with the CO in the LUMO, and a density difference plot for going from the ground state to the first excited state clearly shows the perturbation of the CC.
机译：总和状态法已用于计算几种取代的环氧乙烷，2-氯丙腈和30度旋转乙烷的比旋光度。在每种情况下，前几个激发态被证明对所计算的比旋转仅具有相对较小的影响。为了与更直接的线性响应方法的结果收敛，必须使用大量的激发态。然而，后者没有给出关于在确定比旋转中哪些激发态重要的信息。降冰片烯酮的独特之处在于，与降冰片烯酮相比，其比旋光度大大提高，与低能n-pi *跃迁有关。 CC键轨道与LUMO中的CO相互作用，从基态到第一激发态的密度差图清楚地显示了CC的扰动。

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