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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Theory Calculations of Vibrational Absorption and Circular Dichroism Spectra of Dimethyl-L-tartrate
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Density Functional Theory Calculations of Vibrational Absorption and Circular Dichroism Spectra of Dimethyl-L-tartrate

机译：酒石酸二甲酯-L的振动吸收和圆二色性光谱的密度泛函理论计算

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摘要

Vibrational absorption and circular dichroism (VCD) spectra of dimethyl-L-tartrate have been measured in CCl4 solution in the mid-infrared spectral range. Experimental spectra have been compared with the density functional theory (DFT) absorption and VCD spectra calculated using the B3LYP functional and 6-31G~* basis set for nine conformers of dimethyl-L-tartrate. The minimum-energy structure of each conformer has been calculated without constraining the molecule to be of C_2 symmetry. These calculations indicate that the trans COOR conformation with hydrogen bonding between the OH and C=O groups attached to the same chiral carbon is of lowest energy and represents more than 83% of the different conformers at room temperature. The vibrational absorption and circular dichroism calculated from this conformation are in very good overall agreement with experiment. Finally, the limitation of the coupled oscillator model has been shown to interpret the VCD response in the OH stretching region.
机译：在中红外光谱范围内，在CCl4溶液中测量了酒石酸二甲酯的振动吸收和圆二色性（VCD）光谱。实验光谱已与密度泛函理论（DFT）吸收和VCD光谱进行了比较，该吸收光谱和VCD光谱使用B3LYP官能度和6-31G〜*基集计算出9种构象的酒石酸二甲酯。已经计算了每个构象异构体的最小能量结构，而没有将分子约束为C_2对称。这些计算表明在相同手性碳上连接的OH和C = O基团之间具有氢键的反式COOR构象具有最低的能量，并且在室温下代表超过83％的不同构象异构体。由该构型计算出的振动吸收和圆二色性与实验非常吻合。最后，耦合振荡器模型的局限性已被证明可以解释OH拉伸区域中的VCD响应。

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