Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline

被引：21
作者：
Cappelli, C [1 ]
Monti, S [1 ]
Rizzo, A [1 ]
机构：
[1] Ist Proc Chimicofis, CNR, I-56124 Pisa, Italy
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 104卷 / 05期
关键词：
PCM; solvent effects; DFT; VCD; proline;
D O I：
10.1002/qua.20545
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 and vibrational circular dichroism of proline in water solution are investigated ab initio employing density functional theory and the integral equation formalism (IEF) version of the polarizable continuum model (PCM). Three solvent models are exploited to evaluate solvent effects in the 1000-2000 cm(-1) frequency range: a pure implicit continuum approach, a pure explicit model (limited to three solvent molecules), and a combined specific/continuum approach. Effects on spectra arising from different protonation states (neutral, zwitterionic, cationic, and anionic) are analyzed. (c) 2005 Wiley Periodicals, Inc.
引用
收藏
页码：744 / 757
页数：14
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