Effect of hydrogen bonding in the vibrational spectra of trans-cinnamic acid

resumo

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.

palavras-chave

DENSITY-FUNCTIONAL THEORY; RADICAL SCAVENGING ACTIVITY; PHENOLIC-ACIDS; CAFFEIC ACID; RAMAN-SPECTROSCOPY; AB-INITIO; ANTIOXIDANT ACTIVITY; CARBOXYLIC-ACIDS; DFT CALCULATIONS; SINGLE-CRYSTALS

categoria

Spectroscopy

autores

Nolasco, MM; Amado, AM; Ribeiro-Claro, PJA

nossos autores

agradecimentos

The authors acknowledge financial support from the Portuguese Foundation for Science and Technology (FCT)-Unidade de Quimica-Fisica Molecular and Laboratorio Associado CICECO. MN (SFRH/BPD/32103/2006) and thank FCT for a research grant.

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