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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Benzene?Hydrogen Bond (C_6H_6?HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy
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Benzene?Hydrogen Bond (C_6H_6?HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy

机译：苯氢键（C_6H_6？HX）相互作用：X性质对其强度和各向异性的影响

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摘要

The intermolecular potential energy of the C_6H_6?SH_2 and C_6H_6?NH_3 dimers is formulated as combination of independent electrostatic and nonelectrostatic contributions. The relevant parameters of the nonelectrostatic terms, derived from molecular polarizability components, have been proved to be useful to describe in a consistent way both size repulsion and dispersion attraction forces. The representation adopted for the electrostatic contribution asymptotically reproduces the dipole quadrupole interaction. To test the validity of the proposed potential formulation, the features of the most stable configurations of the systems predicted have been compared with the available ab initio and experimental data. Moreover, the strength of the C_6H_6?HX interaction has been analyzed comparing the obtained results with the corresponding ones for the C_6H_6?H_2O and C_6H_6?CH_4 systems, investigated previously with the same methodology. Information on the relative orientation dependence of the partners, arising from the anisotropy of the intermolecular interaction, evaluated at different intermolecular distances, has been also obtained. Such information is crucial to evaluate sterodynamics effects in bimolecular collisions.
机译：C_6H_6→SH_2和C_6H_6→NH_3二聚体的分子间势能被公式化为独立的静电和非静电成分的组合。事实证明，源自分子极化率成分的非静电项的相关参数可用于以一致的方式描述尺寸斥力和色散吸引力。静电贡献采用的表示渐近地再现了偶极四极相互作用。为了测试提出的潜在配方的有效性，已将预测的系统最稳定配置的特征与可用的从头算和实验数据进行了比较。此外，已对C_6H_6？HX相互作用的强度进行了分析，将所得结果与先前使用相同方法研究的C_6H_6？H_2O和C_6H_6？CH_4系统的相应结果进行了比较。还获得了有关在不同分子间距离处评估的，由分子间相互作用的各向异性引起的伙伴的相对取向依赖性的信息。此类信息对于评估双分子碰撞中的动力学影响至关重要。

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