Surface enhancement Raman scattering of tautomeric thiobarbituric acid. Natural bond orbitals and B3LYP/6-311+G (d, p) assignments of the Fourier Infrared and Fourier Raman Spectra.

Autor: Soto CA; Laboratory of Biomedical Vibrational Spectroscopy, IP&D, Research and Development Institute-UNIVAP, Urbanova, São José dos Campos, SP, Brazil. tellez@vm.uff.br, Ramos JM, Costa Junior AC, Vieira LS, Rangel JL, Raniero L, Fávero PP, Lemma T, Ondar GF, Versiane O, Martin AA
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2013 Oct; Vol. 114, pp. 475-85. Date of Electronic Publication: 2013 May 25.
DOI: 10.1016/j.saa.2013.05.035
Abstrakt: Surface enhancement Raman scattering (SERS) of two tautomer of thiobarbituric acid was obtained using silver and gold nanoparticles. Large band enhancement in the region of the ν(C=S), ν(C=C), δ(CH2), and δ(CNH) vibrational modes was found. Natural bond analysis of the tautomer species revealed expressive values of charge transfer, principally from lone pair electron orbitals of the S, N, and O atoms. Complete vibrational assignment was done for the two tautomers using the B3LYP/6-311+G (d, p) procedure, band deconvolution analysis, and from a rigorous interpretation of the normal modes matrix. The calculated spectra agree well with the experimental ones.
(Copyright © 2013 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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