Abstract The Raman and Raman optical activity (ROA) spectra of chiral pinane were analyzed by a bond polarizability algorithm. By the differential bond polarizability, the chirality of pinane is compared with our previous results of (-)α- and (-)β-pinene to show the intramolecular enantiomerism. The intramolecular enantiomerism implies the existence of an approximate mirror symmetry. This symmetry is most destroyed by the on-ring C C double in (-)α-pinene. This leads to the decrease of ROA from (-)α-pinene, (-)β-pinene to pinane. Variation of differential bond polarizabilities also follows this trend. This comparison demonstrates the chiral behavior and the roles of the asymmetric centers of (-)α-, (-)β-pinene and pinane from a spectroscopic viewpoint.

中文翻译：

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蒎烷与 (-)α- 和 (-)β-蒎烯相比的拉曼光学活性：分子内对映异构的观点

摘要 采用键极化算法分析了手性蒎烷的拉曼和拉曼旋光度(ROA)光谱。通过微分键极化率，将蒎烷的手性与我们之前的 (-)α- 和 (-)β-蒎烯结果进行比较，以显示分子内对映异构现象。分子内对映异构意味着近似镜像对称的存在。这种对称性被 (-)α-蒎烯中的环上 CC 双重破坏最严重。这导致从 (-)α-蒎烯、(-)β-蒎烯到蒎烷的 ROA 降低。不同键极化率的变化也遵循这一趋势。该比较从光谱的角度证明了 (-)α-、(-)β-蒎烯和蒎烷的不对称中心的手性行为和作用。