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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effects of Substituting Group on the Hydrogen Bonding in Phenol-H_2O Complexes: Ab Initio Study
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Effects of Substituting Group on the Hydrogen Bonding in Phenol-H_2O Complexes: Ab Initio Study

机译：从头算研究取代基对苯酚-H_2O配合物氢键的影响

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摘要

Calculations are presented for the ortho- and para-substituted phenol-H_2O complexes. A variety of conformers are predicted, and their relative energies are compared. Binding energies of the complexes are computed, and detailed analysis is presented on the effects of substitution on the strength of the hydrogen bonding in the complexes. F- and Cl-(NH_(2-) and OH-) substituted complexes are studied to analyze the effects of electron-withdrawing (electron-donating) groups. In para-substituted complexes, the electrostatic (inductive and resonance) effects influence the binding energies in opposite fashion, depending on whether the hydroxyl group is proton-donating or -accepting. The binding energy of the complex increases (decreases) by the electron-withdrawing substituent when the phenolic OH group is proton-donating (-accepting), and the reverse is true of the electron-donating substituents. For ortho-substituted complexes, direct involvement of the substituting group and the geometry change of the hydrogen bond should be invoked to elucidate the complicated pattern of the binding energy of the complexes. We also suggest that the frequency of the phenolic OH stretching mode of the complex may help elucidate the role of the OH group, determining whether the OH group is proton-donating or -accepting.
机译：给出了对位和对位取代的苯酚-H_2O配合物的计算。可以预测各种构象异构体，并比较它们的相对能量。计算了配合物的结合能，并对取代对配合物中氢键强度的影响进行了详细分析。研究了F-和Cl-（NH_（2-）和OH-）取代的配合物，以分析吸电子基团（供电子基团）的作用。在对位取代的络合物中，静电（感应和共振）效应以相反的方式影响结合能，具体取决于羟基是给质子还是受质子。当酚OH基为给质子（接受）时，吸电子取代基使配合物的结合能增加（减少），而给电子取代基的相反。对于邻位取代的配合物，应调用取代基的直接参与和氢键的几何形状变化，以阐明配​​合物结合能的复杂模式。我们还建议，该配合物的酚式OH拉伸模式的频率可能有助于阐明OH基团的作用，从而确定OH基团是给质子的还是接受的。

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