Spectroscopic and Structural Signature of the CH-O Hydrogen Bond

Steve Schemer; Tapas Kar

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Spectroscopic and Structural Signature of the CH-O Hydrogen Bond

机译：CH-O氢键的光谱和结构特征

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It has been observed that the vibrational stretching frequency of a C—H covalent bond commonly shifts to the blue and suffers intensity loss, when the CH engages in a hydrogen bond. However, the shift does not always occur in this direction, and there are cases when a CH blue shift may be present even in the absence of a CH···O interaction. Ab initio quantum calculations are used to analyze the structure, and vibrational and NMR spectra of small model systems containing both conventional and CH···O H-bonds, and thereby identify patterns that unambiguously signal the presence of a CH···O interaction.

机译：已经观察到，当CH参与氢键时，CH共价键的振动拉伸频率通常转变为蓝色并且遭受强度损失。但是，并非总是在该方向上发生该偏移，即使没有CH··O相互作用，有时也存在CH蓝色的偏移。从头算量子计算用于分析包含常规和CH··O氢键的小模型系统的结构，振动光谱和NMR光谱，从而识别出明确表明存在CH···O相互作用的模式。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第46期|共7页
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Steve Schemer; Tapas Kar;
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1. Spectroscopic and Structural Signature of the CH-O Hydrogen Bond [J] . Steve Schemer, Tapas Kar The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第46期

机译：CH-O氢键的光谱和结构特征
2. High-level ab initio calculations for the four low-lying families of minima of(H_2O)_(20).II.Spectroscopic signatures of the dodecahedron,fused cubes,face-sharing pentagonal prisms,and edge-sharing pentagonal prisms hydrogen bonding networks [J] . George S.Fanourgakis, Edoardo Apra, Wibe A.de Jong, The Journal of Chemical Physics . 2005,第13期

机译：（H_2O）_（20）的四个最低地势极小族的高级从头算算.II。十二面体，熔融立方体，面共享五角棱镜和边缘共享五角棱镜氢键网络的光谱特征
3. High-level ab initio calculations for the four low-lying families of minima of(H2O)(20). II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks [J] . Fanourgakis GS, Apra E, de Jong WA, The Journal of Chemical Physics . 2005,第13期

机译：（H2O）（20）最小值的四个低位极小族的高级从头计算。二。十二面体，熔融立方体，面共享五角棱镜和边缘共享五角棱镜氢键网络的光谱特征
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机译：氢键相互作用的红外光谱研究。质子捐赠的结构研究和认识力

Spectroscopic and Structural Signature of the CH-O Hydrogen Bond

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