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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Red-and blue-shifted hydrogen bonds: The bent rule from quantum theory of atoms in molecules perspective
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Red-and blue-shifted hydrogen bonds: The bent rule from quantum theory of atoms in molecules perspective

机译：红移和蓝移的氢键：从分子角度看原子量子理论的弯曲定律

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MP2/6-311++G(3pd,3df) calculations were performed on complexes of acetylene and fluoroform acting as the proton donating systems and different Lewis bases being the proton acceptors since these complexes are linked through C-H???Y hydrogen bonds. Quantum Theory of Atoms in Molecules (QTAIM) is applied to explain the nature of these interactions. The characteristics of bond critical points are presented for these complexes. The inter-relations between energetic and geometrical parameters as well as the parameters derived from the Natural Bond Orbital (NBO) theory are analyzed here. Red-and blue-shifted hydrogen bonds are detected for the complexes investigated and the differences between those interactions are analyzed from the QTAIM perspective. It is shown that such differences are in agreement with the Bent rule. The position of the bond critical point of the proton donating bond is connected with the nature of hydrogen bonding, that is, if it is blue-or red-shifted.
机译：MP2 / 6-311 ++ G（3pd，3df）是对作为质子供体系统的乙炔和氟仿的配合物以及质子受体不同的路易斯碱的配合物进行计算的，因为这些配合物通过C-H ??? Y氢键连接。分子中的原子量子理论（QTAIM）用于解释这些相互作用的性质。给出了这些络合物的键临界点的特征。在此分析了能量和几何参数之间的相互关系以及从自然键轨道（NBO）理论导出的参数。从研究的络合物中检测出红移和蓝移的氢键，并从QTAIM角度分析了这些相互作用之间的差异。结果表明，这种差异与本特规则一致。质子给体键的键临界点的位置与氢键的性质有关，即氢键是蓝移还是红移。

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