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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Influence of the solvent on the charge distribution of anomeric compounds
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Influence of the solvent on the charge distribution of anomeric compounds

机译：溶剂对端基异构体电荷分布的影响

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摘要

Conformational preferences of methanediol, dimethoxymethane, methanediamine, and fluoromethanol in the presence of solvents of diverse polarity (water, acetone, and chloroform), modeled with the polarizable continuum model, were analyzed within the framework of the Quantum Theory of Atoms in Molecules. The results indicate that the hydrogens bonded to the anomeric carbon experience the largest reorganization of electron density upon conformational change, as was obtained from previous calculations in the gas phase. When the water solvation is simulated by explicit inclusion of water molecules, the electron density reorganization involved in the cluster formation is significantly different for each conformer of methanediol. As a consequence, similar depletions of electron population are displayed by the hydrogens of hydroxyl and methylene groups in the cluster obtained for the most stable conformer of methanediol, with regard to that built for the completely antiperiplanar conformer.
机译：在分子的量子原子理论的框架内，分析了在极化不同的溶剂（水，丙酮和氯仿）存在下，存在不同极性溶剂（水，丙酮和氯仿）的情况下，甲烷二醇，二甲氧基甲烷，甲烷二胺和氟甲醇的构象偏好。结果表明，与异头碳键合的氢在构象变化时经历电子密度的最大重组，这是从气相中的先前计算获得的。当通过明确包含水分子模拟水溶剂化时，对于甲烷二醇的每个构象体，簇形成中涉及的电子密度重组显着不同。结果，关于为最稳定的甲烷二醇构象而获得的簇中的羟基和亚甲基的氢，相对于为完全反周平面构象而构建的簇，显示了类似的电子种群耗尽。

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