The infrared spectra and molecular structure of zwitterionic L-β-phenylalanine

被引：43

作者：

Cao, X ^{[1
]}

Fischer, G ^{[1
]}

机构：

[1] Australian Natl Univ, Dept Chem, The Faculties, Canberra, ACT 0200, Australia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 519卷

基金：

澳大利亚研究理事会;

关键词：

zwitterionic L-beta-phenylalanine; FTIR spectra; molecular structure; SCRF ab initio molecular orbital calculations;

D O I：

10.1016/S0022-2860(99)00291-4

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 infrared absorption spectrum and molecular structure of zwitterionic L-beta-phenylalanine (Phe) were studied by means of a new sampling technique and ab initio molecular orbital calculations. The self-consistent reaction field calculations at HF/6-(311G(d,p) level were carried out on zwitterionic Phe present in a continuum of KBr. Good agreement in terms of both frequencies and intensities was found between the calculated and observed full mid-IR spectra. The predicted structure of monomeric zwitterionic Phe was discussed and compared with Phe analogues. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：153 / 163

页数：11

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