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Effect of the environment on vibrational infrared and circular dichroism spectra of (s)‐proline
Author(s) -
Cappelli Chiara,
Monti Susanna,
Rizzo Antonio
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20545
Subject(s) - polarizable continuum model , chemistry , vibrational circular dichroism , protonation , infrared , solvent , infrared spectroscopy , ab initio , molecule , spectral line , density functional theory , cationic polymerization , solvent effects , circular dichroism , computational chemistry , molecular physics , crystallography , physics , quantum mechanics , ion , organic chemistry
Abstract 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. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005