AN MO STUDY OF NUCLEAR QUADRUPOLAR COUPLING-CONSTANT AND NUCLEAR SHIELDING OF THE CARBONYL OXYGEN IN SOLID PEPTIDES WITH HYDROGEN-BONDS

被引：22

作者：

KUROKI, S ^{[1
]}

ANDO, S ^{[1
]}

ANDO, I ^{[1
]}

机构：

[1] NIPPON TELEGRAPH & TEL PUBL CORP, INTERDISCIPLINARY RES LABS, MUSASHINO, TOKYO 180, JAPAN

来源：

CHEMICAL PHYSICS | 1995年 / 195卷 / 1-3期

关键词：

D O I：

10.1016/0301-0104(95)00030-R

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：

The theoretical calculations of the electric field gradients of hydrogen-bonded carbonyl oxygens in glycine containing peptides were successfully carried out by the MNDO-PM3 method. From these calculated results, it was found that the calculated e(2)qQ/h value decreases with a decrease in the hydrogen bond length, and the chemical shielding values increase with a decrease in the hydrogen bond length. These calculations reasonably explain the experimental findings previously reported by us. Further, the direction of the principal axes of the electric field gradient and chemical shielding tenser of the carbonyl oxygen were reasonably obtained by the FPT-MNDO-PM3 method.

引用

页码：107 / 116

页数：10

共 28 条

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