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Effect of hydrogen bonding in the vibrational spectra of trans ‐cinnamic acid
Author(s) -
Nolasco Mariela M.,
Amado Ana M.,
RibeiroClaro Paulo J. A.
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2138
Subject(s) - hydrogen bond , chemistry , raman spectroscopy , conformational isomerism , dimer , cinnamic acid , infrared spectroscopy , spectral line , infrared , hydrogen , crystallography , computational chemistry , stereochemistry , molecule , organic chemistry , physics , optics , astronomy
A computationally‐assisted methodology to assign the vibrational spectra of molecular materials (PiMM) has been successfully applied to the Raman and infrared (IR) spectra of trans ‐cinnamic acid (t‐CIA) in the solid state. The effects of molecular association through OH···O hydrogen‐bonding in both the wavenumber and the intensity of the bands are accurately described by a single dimer structure. This supports the discrimination between the possible conformers in the solid, the complete evaluation of hydrogen‐bonding effects, and the full assignment of the vibrational spectra of t‐CIA. Copyright © 2008 John Wiley & Sons, Ltd.