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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Important Role of Lone-Pairs in Force Field (MM4) Calculations on Hydrogen Bonding in Alcohols
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The Important Role of Lone-Pairs in Force Field (MM4) Calculations on Hydrogen Bonding in Alcohols

机译：孤对在酒精中氢键的力场（MM4）计算中的重要作用

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摘要

An expanded treatment of hydrogen bonding has been developed for MM4 force field calculations, which is an extension from the traditional van der Waals-electrostatic model. It adds explicit hydrogen-bond angularity by the inclusion of lone-pair directionality. The vectors that account for this directionality are placed along the hydrogen acceptor and its chemically intuitive electron pairs. No physical lone-pairs are used in the calculations. Instead, an H-bond angularity function, and a lone-pair directionality function, are incorporated into the hydrogen-bond term. The inclusion of the lone-pair directionality results in improved accuracy in hydrogen-bonded geometries and interaction energies. In this work is described hydrogen bonding in alcohols, and also in water and hydrogen fluoride dimer. The extension to other compounds such as aldehydes, ketones, amides, and so on is straightforward and will be discussed in future work. The conformational energies of ethylene glycol are discussed.
机译：对于MM4力场计算，已经开发了氢键的扩展处理，这是对传统范德华静电模型的扩展。它通过包含孤对方向性增加了显式的氢键成角性。沿着该氢受体及其化学上直观的电子对放置说明该方向性的向量。在计算中不使用物理孤对。取而代之的是，将氢键角度函数和孤对方向性函数合并到氢键项中。包含孤对方向性可提高氢键几何结构和相互作用能的准确性。在这项工作中描述了醇，水和氟化氢二聚体中的氢键。扩展到其他化合物（例如醛，酮，酰胺等）很简单，将在以后的工作中进行讨论。讨论了乙二醇的构象能。

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