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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Anharmonic Vibrational Spectroscopy of Nitriles and Their Complexes with Water
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Anharmonic Vibrational Spectroscopy of Nitriles and Their Complexes with Water

机译：腈及其与水的配合物的非谐振动光谱

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摘要

Three nitrile molecules,cyanamide(H_2N-Cident toN),acetonitrile(CH_3-C ident toN),and aminoacetonitrile(H_2N-CH_2-C ident toN),and their complexes with one water molecule are studied at the ab initio level of theory(second-order Mo11er-Plesset perturbation theory with triple-delta basis sets).Anharmonic vibrational spectra are estimated with the Correlation Corrected Vibrational Self-Consistent Field(CC-VSCF)method that accounts for anharmonicities and couplings between different vibrational normal modes.Effects of complexation with water on geometries and vibrational spectra of nitriles are investigated.The effects are very different from those found earlier for acids(in particular,the amino acid glycine).While the intermolecular hydrogen bonding interactions lead to significant red shifts of carboxyl group(O-H and C=O)vibrational stretching frequencies of acids,C ident toN stretches of nitriles shift to a much lesser extent and in the opposite direction(to the blue)upon complexation with water.
机译：在理论上从头开始研究了三个腈分子，氰酰胺（H_2N-Cident-N），乙腈（CH_3-C-identN）和它们与一个水分子的配合物（二阶Mo11er-Plesset微扰理论，具有三重δ基集）。使用相关校正的振动自洽场（CC-VSCF）方法估计了非谐振动谱，该方法考虑了不同振动法向模式之间的非谐和耦合。研究了水的络合作用对腈的几何形状和振动光谱的影响。与早期发现的酸（尤其是氨基酸甘氨酸）的影响有很大不同。和C = O）酸的振动拉伸频率，C等同于N腈的拉伸程度小得多，并且在络合时向相反的方向（蓝色）移动与水。

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