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Quantification of hydrogen bond enthalpy and entropy with COSMO polarization charge densities

机译:氢键焓和熵的定量宇宙极化电荷密度

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Hydrogen bonding is the most important intermolecular interaction mode in many liquid systems and in almost all biochemical phenomena. Despite of its fundamental importance, our knowledge about hydrogen bonding and the available schemes for the quantification of hydrogen bond enthalpy and entropy are very limited. This surely is due to the complex nature of hydrogen bonding, since it arises from a complicated combination of electrostatics, molecular orbital interactions, dispersion and Pauli repulsion. Hence a fully theoretical description of hydrogen bonding is currently out of reach, at least for most molecules of practical importance.
机译:氢键是许多液体系统中最重要的分子间相互作用模式和几乎所有生物化学现象。尽管重要的重要性,但我们对氢键的知识和用于量化氢键焓和熵的可用方案非常有限。这肯定是由于氢键合的复杂性,因为它产生的静电,分子轨道相互作用,分散和保罗利排斥的复杂组合。因此,氢键的完全理论描述目前是不可触及的,至少对于大多数实际重要性的分子。

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