Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution.

Chiara Sepali, Piero Lafiosca, Sara Gómez, Tommaso Giovannini, Chiara Cappelli
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Abstract

Raman and Raman Optical Activity (ROA) signals are amply affected by solvent effects, especially in the presence of strongly solute-solvent interactions such as Hydrogen Bonding (HB). In this work, we extend the fully atomistic polarizable Quantum Mechanics/Molecular Mechanics approach, based on the Fluctuating Charges and Fluctuating Dipoles force field to the calculation of Raman and ROA spectra. Such an approach is able to accurately describe specific HB interactions, by also accounting for anisotropic contributions due to the inclusion of fluctuating dipoles. To highlight the potentiality of the novel approach, Raman and ROA spectra of L-Serine and L-Cysteine dissolved in aqueous solution are computed and compared both with alternative theoretical approaches and experimental measurements.

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计算水溶液中拉曼和拉曼光学活性光谱的有效全极化QM/MM方法。
拉曼和拉曼光学活性(ROA)信号充分受到溶剂效应的影响,特别是在存在强溶质-溶剂相互作用(如氢键(HB))的情况下。在这项工作中,我们将基于波动电荷和波动偶极子力场的全原子极化量子力学/分子力学方法扩展到拉曼光谱和ROA光谱的计算中。这种方法能够准确地描述特定的HB相互作用,同时也考虑到由于包含波动偶极子而产生的各向异性贡献。为了突出新方法的潜力,计算了溶解在水溶液中的L-丝氨酸和L-半胱氨酸的拉曼光谱和ROA光谱,并与其他理论方法和实验测量结果进行了比较。
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