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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >A density functional study of ~17O, ~14N and ~2H electric field gradient tensors in the real crystalline structure of alpha-glycine
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A density functional study of ~17O, ~14N and ~2H electric field gradient tensors in the real crystalline structure of alpha-glycine

机译：α-甘氨酸真实晶体结构中〜17O，〜14N和〜2H电场梯度张量的密度泛函研究

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摘要

A density functional theory (DFT) study was carried out to calculate ~17O, ~14N and ~2H electric field gradient (EFG) tensors in accurate neutron diffraction structures of a-glycine at 288 and 427 K. B3LYP is the used method and 6-311+G and 6-311++G are the basis sets in the calculations of EFG tensors at the sites of ~17O, ~14N and ~2HH nuclei in the monomer and the octameric cluster of a-glycine at two temperatures. Quadrupole coupling constants and asymmetry parameters are the converted parameters of calculated EFG tensors to experimentally measurable ones. The calculated results of monomer and the target molecule in octameric cluster reveal that hydrogen-bonding interactions play an important role in the crystalline structure of a-glycine where the results of the target molecule in octameric cluster are in good agreement with the experiments
机译：进行了密度泛函理论（DFT）研究，计算了288和427 K时a-甘氨酸的精确中子衍射结构中的〜17O，〜14N和〜2H电场梯度（EFG）张量。使用B3LYP作为方法，使用6 -311 + G和6-311 ++ G是计算两个温度下单体和α-甘氨酸的八聚体簇中〜17O，〜14N和〜2HH核位置处EFG张量的基础集。四极偶合常数和不对称参数是将计算出的EFG张量转换为实验可测张量的参数。单体和目标分子在八聚体中的计算结果表明，氢键相互作用在α-甘氨酸的晶体结构中起着重要作用，其中目标分子在八聚体中的结果与实验吻合

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