Vibrational frequencies of proline and hydroxyproline - An ab initio study

被引：19

作者：

Tarakeshwar, P ^{[1
]}

Manogaran, S ^{[1
]}

机构：

[1] INDIAN INST TECHNOL, DEPT CHEM, KANPUR 208016, UTTAR PRADESH, INDIA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 365卷 / 2-3期

关键词：

ab initio calculation; hydroxyproline; proline; vibrational frequency;

D O I：

10.1016/0166-1280(96)04475-2

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 vibrational frequencies of two conformations of proline and hydroxyproline in the non-ionized form have been evaluated using the ab initio method at the HF/4-21G level. The barrier heights of the rotation of the carboxy and hydroxy hydrogen atoms have been evaluated at the HF/4-21G level. The calculated frequencies are assigned to the experimental vibrational spectra of proline and hydroxyproline.

引用

页码：167 / 181

页数：15

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