Effect of hydrogen bonding in the vibrational spectra of trans-cinnamic acid
authors Nolasco, MM; Amado, AM; Ribeiro-Claro, PJA
nationality International
journal JOURNAL OF RAMAN SPECTROSCOPY
author keywords trans-cinnamic acid; conformers; vibrational spectroscopy; PiMM methodology; ab initio calculations
keywords DENSITY-FUNCTIONAL THEORY; RADICAL SCAVENGING ACTIVITY; PHENOLIC-ACIDS; CAFFEIC ACID; RAMAN-SPECTROSCOPY; AB-INITIO; ANTIOXIDANT ACTIVITY; CARBOXYLIC-ACIDS; DFT CALCULATIONS; SINGLE-CRYSTALS
abstract 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 O-H center dot center dot center dot 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 (C) 2008 John Wiley & Sons, Ltd.
publisher WILEY-BLACKWELL
issn 0377-0486
year published 2009
volume 40
issue 4
beginning page 394
ending page 400
digital object identifier (doi) 10.1002/jrs.2138
web of science category Spectroscopy
subject category Spectroscopy
unique article identifier WOS:000265547600008
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