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.
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页码：167 / 181
页数：15
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