A density functional study of 17O, 14N and 2H electric field gradient tensors in the real crystalline structure of α-glycine

被引：32

作者：

Behzadi, Hadi ^{[1
]}

Hadipour, Nasser L. ^{[1
]}

Mirzaei, Mahmoud ^{[1
]}

机构：

[1] Tarbiat Modares Univ, Dept Chem, Tehran, Iran

来源：

BIOPHYSICAL CHEMISTRY | 2007年 / 125卷 / 01期

关键词：

DFT; EFG; alpha-glycine; N-H center dot center dot center dot O hydrogen bond; C-H center dot center dot center dot O hydrogen bond;

D O I：

10.1016/j.bpc.2006.07.010

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A density functional theory (DFT) study was carried out to calculate O-17, N-14 and H-2 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 O-17, N-14 and H-2 nuclei in the monomer and the octameric cluster of alpha-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 alpha-glycine where the results of the target molecule in octameric cluster are in good agreement with the experiments. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：179 / 183

页数：5

共 29 条

[1] A study of hydrogen bond of imidazole and its 4-nitro derivative by ab initio and DFT calculated NQR parameters [J].