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首页> 外文期刊>Journal of Physical Organic Chemistry >Hydrogen bonds assisted by pi-electron delocalization - the influence of external intermolecular interactions on dimer of formic acid
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Hydrogen bonds assisted by pi-electron delocalization - the influence of external intermolecular interactions on dimer of formic acid

机译：π电子离域辅助氢键-外部分子间相互作用对甲酸二聚体的影响

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摘要

MP2 and DFT calculations with the use of 6-311++G(d,p) basis set were carried out to study formic acid dimer as well as this species interacting with additional Lewis acids such as HF, Li+ and Na+. These Lewis acids were positioned near carbonyl or hydroxyl oxygen atoms and their influence on geometrical and other parameters of formic acid dimer was analysed. Additionally the 'quantum theory of atoms in molecules' (QTAIM) was applied as well as the 'natural bond orbitals'(NBO) method. Numerous correlations between geometrical, QTAIM and energetic parameters were found. It was found that pi-electron delocalization is not always connected with the enhancement of H-bond strength.
机译：使用6-311 ++ G（d，p）基集进行了MP2和DFT计算，以研究甲酸二聚体以及该物种与其他路易斯酸（如HF，Li +和Na +）的相互作用。这些路易斯酸位于羰基或羟基氧原子附近，并分析了它们对甲酸二聚体的几何参数和其他参数的影响。此外，还应用了“分子中原子的量子理论”（QTAIM）和“天然键轨道”（NBO）方法。发现几何参数，QTAIM和能量参数之间存在许多相关性。已经发现，π电子离域化并不总是与氢键强度的增强有关。

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