13C NMR shielding tensors of carboxyl carbon in amino acids calculated by ONIOM method

被引：28

作者：

Zheng, AM ^{[1
]}

Yang, MH ^{[1
]}

Yue, Y ^{[1
]}

Ye, CH ^{[1
]}

Deng, F ^{[1
]}

机构：

[1] Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Nucl Magnet Resonance & Atom & Mol, Wuhan 430071, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/j.cplett.2004.09.155

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Our-own-N-layered integrated molecular orbital + molecular mechanics (ONIOM) method has been applied to calculate C-13 chemical shift shielding tensor of the carboxyl carbon in three amino acid crystals. The calculated shielding tensors are in good agreement with the experimental values. The root mean square (RMS) has dramatically decreased to 5.9 ppm compared to that (35.5 ppm) previously reported in reference. The present investigation has proved that the surrounding lattice environment plays an important role in the calculation of chemical shift tensors of amino acids. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：172 / 176

页数：5

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