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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model
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Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model

机译：使用可极化连续谱模型计算的溶剂对拉曼光学活性谱的影响

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摘要

The integral equation formulation of the polarizable continuum model (IEFPCM) has been extended to the calculation of solvent effects on vibrational Raman optical activity spectra.Gauge-origin independence of the differential scattering intensities of right and left circularly polarized light is ensured through the use of London atomic orbitals.Density functional theory (DFT) calculations have been carried out for bromo-chlorofluoromethane,methyloxirane,and epichlorhydrin.The results indicate that solvent effects on the ROA differential scattering intensities can be substantial,and vary in sign and magnitude for different vibrational modes.It is demonstrated that both direct and indirect effects are important in determining the total solvent effects on the ROA differential scattering intensities.Local field effects are shown to be in general small,whereas electronic nonequilibrium solvation has a profound effect on the calculated solvent effects compared to an equilibrium solvation model.For molecules with several conformations,the changes in the relative stability of the different conformers also lead to noticeable changes in the ROA spectra.
机译：可极化连续体模型（IEFPCM）的积分方程公式已扩展到计算溶剂对振动拉曼光谱活性的影响。通过使用来确保左右圆偏振光的微分散射强度的量表原点独立性伦敦原子轨道。已对溴-氯氟甲烷，甲基环氧乙烷和环氧氯丙烷进行了密度泛函理论（DFT）计算。结果表明，溶剂对ROA微分散射强度的影响可能很大，并且在不同的振动下其符号和大小会有所不同结果表明，直接和间接作用在确定总溶剂对ROA微分散射强度的影响上都很重要。局部场效应通常很小，而电子非平衡溶剂化对计算出的溶剂效应有深远影响与平衡溶剂化模型相比el。对于具有多个构象的分子，不同构象子的相对稳定性的变化也导致ROA光谱的明显变化。

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