Amino acid chemistry in solution:: Structural study and vibrational dynamics of glutamine in solution.: An ab initio reaction field model

被引:34
作者
Ramírez, FJ [1 ]
Tuñon, I
Silla, E
机构
[1] Univ Malaga, Fac Ciencias, Dept Quim Fis, E-29071 Malaga, Spain
[2] Univ Valencia, Dept Quim Fis, E-46100 Burjassot, Valencia, Spain
关键词
D O I
10.1021/jp981831i
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 self-consistent reaction field (SCRF) theory was used to study structural and vibrational features of the amino acid L-glutamine in solution. Raman and infrared spectra of this molecule in solutions of H(2)O and D(2)O were recorded and measured. The bands were firstly assigned on the basis of the isotopic shifts. An ab initio quadratic force field at the 6-31+G* level was achieved. The calculation simulated a polar solvent by placing the molecule in an ellipsoidal cavity surrounded by a continuum dielectric. The theoretical results, in terms of structural parameters, vibrational frequencies and descriptions, and infrared intensities, were in satisfactory agreement with the experimental data.
引用
收藏
页码:6290 / 6298
页数:9
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