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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A study on the intermolecular hydrogen bonds of alpha-glycylglycine in its actual crystalline phase using ab initio calculated N-14 and H-2 nuclear quadrupole coupling constants
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A study on the intermolecular hydrogen bonds of alpha-glycylglycine in its actual crystalline phase using ab initio calculated N-14 and H-2 nuclear quadrupole coupling constants

机译：使用从头算出的N-14和H-2核四极耦合常数研究α-甘氨酸甘氨酸在其实际晶相中的分子间氢键

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摘要

alpha-Glycylglycine in its actual crystalline phase is studied by ab initio calculated nuclear quadrupole coupling constants. These physical quantities are computed for H-2 and N-14 in the hydrogen bonds. The type of hydrogen bond is the N-(HO)-O-... type. The computations are performed with the RHF and B3LYP methods and 6-31++G** and 6-311++G** basis sets using the Gaussian 98 program. Values of the calculated nuclear quadrupole coupling constants are shown in Tables 1-3. The aim of this work is the study of 2H and 14N quadrupole coupling constants which contribute in the (CONHO)-H-2-O-...=(CNH)-H-2 type of hydrogen bond. The computed nuclear quadrupole coupling constants of H-2 nuclei meet the related experimental values. In addition, the computed chi value of N-14 belonging to the -CO-(NH)-N-14- group agrees well with values obtained experimentally. However, there are some discrepancies between calculated N-14 chi values of the N+H3 residue and experiments. Also, the values of these physical parameters are calculated for >(CH2)-H-2 of alpha-glycylglycine in its crystalline phase. Calculations for these parameters are carried out in a single molecule using X-ray diffraction coordinates, too.
机译：通过从头算出的核四极偶合常数研究了实际晶相中的α-甘氨酰甘氨酸。这些物理量是针对氢键中的H-2和N-14计算的。氢键的类型是N-（HO）-O -...类型。使用RHF和B3LYP方法以及使用高斯98程序的6-31 ++ G **和6-311 ++ G **基集执行计算。所计算的核四极偶合常数的值示于表1-3中。这项工作的目的是研究有助于（CONHO）-H-2-O -... =（CNH）-H-2型氢键的2H和14N四极偶合常数。 H-2核的计算核四极偶合常数满足相关实验值。另外，属于-CO-（NH）-N-14-基团的N-14的计算的chi值与实验获得的值非常吻合。但是，计算出的N + H3残基的N-14 chi值与实验值之间存在一些差异。同样，这些物理参数的值是针对其结晶相中>-（CH2）-H-2的α-甘氨酰甘氨酸计算的。这些参数的计算也使用X射线衍射坐标在单个分子中进行。

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