Proline and hydroxyproline zwitterions - an ab initio study

被引：14
|
作者：
Tarakeshwar, P
Manogaran, S [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
[2] Torrent Pharmaceut Ltd, Drug Design, Ahmadabad 382445, Gujarat, India
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 417卷 / 03期
关键词：
ab initio calculation; hydroxyproline; proline; vibrational frequency;
D O I：
10.1016/S0166-1280(97)00015-8
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：
Ab initio calculations of proline and hydroxyproline zwitterions have been performed at the Hartree-Fock level using the 4-21++G basis set. The evaluated geometries have been compared to the corresponding X-ray parameters. The probable assignments for the experimental solid state vibrational spectra of proline and hydroxyproline based on the calculated ab initio frequencies and intensities were made. (C) 1997 Elsevier Science B.V.
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页码：255 / 263
页数：9
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