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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Optical Activity of 1-Butene, Butane, and Related Hydrocarbons
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Optical Activity of 1-Butene, Butane, and Related Hydrocarbons

机译：1-丁烯，丁烷和相关烃类的光学活性

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摘要

All molecules except those conformations that have a plane of symmetry, a center of inversion, or an improper axis of rotation are chiral. The magnitudes of the optical rotation of the chiral rotamers of 1-butene, butane, propene, propane, and ethane have been examined. Changes in optical rotation with torsional angle are quite large. The calculated specific rotations for 1-butene are about as large as those for the substituted 1-butenes previously studied, and changes in the basis set used in the calculations have relatively small effects on the rotations. With butane, the calculated specific rotations are somewhat smaller than found with 1-butene, and here, going from 6-311++G~(**) to aug-cc-pVDZ has a major effect on the relationship between the C-C-C-C torsional angle and the calculated rotation. With propene, a change in basis set led to a change in the calculated rotation with torsional angle, and with propane, the magnitude of the specific rotation is markedly reduced, and the sign is changed on going from 6-311++G~(**) to aug-cc-pVDZ or aug-cc-pVTZ. The same is found with ethane. The sign change for ethane is found to originate with the p-type diffuse orbitals in the aug-cc-pVDZ basis set.
机译：除具有对称平面，反转中心或旋转轴不正确的构象以外，所有分子均为手性。已经研究了1-丁烯，丁烷，丙烯，丙烷和乙烷的手性旋转异构体的旋光度。旋光度随扭转角的变化非常大。计算出的1-丁烯的比旋度大约等于先前研究的取代的1-丁烯的旋度，并且在计算中使用的基础集的变化对旋度的影响相对较小。在丁烷中，计算出的比旋度比在1-丁烯中发现的要小一些，在这里，从6-311 ++ G〜（**）到aug-cc-pVDZ对CCCC扭转之间的关系有很大影响角度和计算出的旋转。使用丙烯时，基组的变化导致所计算的旋转随扭转角发生变化，而使用丙烷时，比旋转的幅度显着降低，并且符号从6-311 ++ G〜（ **）到aug-cc-pVDZ或aug-cc-pVTZ。乙烷也是如此。发现乙烷的符号变化源自aug-cc-pVDZ基集中的p型扩散轨道。

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