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(es):Mostrar menos -

Tellez Soto, C. A. ^[1] ; Ramos, J. M. ^[2] ; Costa Junior, A. C. ^[3] ; Vieira, Lais S. ^[1] ; Rangel, Joao L. ^[1] ; Raniero, L. ^[1] ; Favero, Priscila P. ^[1] ; Lemma, Tibebe ^[1] ; Ondar, Grisset F. ^[3] ; Versiane, Otavio ^[3] ; Martin, A. A. ^[1]

Afiliação do(s) autor(es)

^[1] Res & Dev Inst UNIVAP, IP&D, Lab Biomed Vibrat Spect, BR-12224000 Sao Jose Dos Campos, SP - Brazil

^[2] Univ Fed Rio de Janeiro UFRJ, Dept Quim Inorgan, BR-21941909 Rio De Janeiro, RJ - Brazil

^[3] Inst Fed Educ Ciencia & Tecnol Rio de Janeiro IFR, Unidade Rio de Janeiro, Rio De Janeiro, RJ - Brazil

• Tipo de documento: Artigo Científico
• Fonte: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 114, p. 475-485, OCT 2013.
• Citações Web of Science: 10

Resumo

Surface enhancement Raman scattering (SEAS) of two tautomer of thiobarbituric acid was obtained using silver and gold nanoparticles. Large band enhancement in the region of the nu(C=S), nu(C=C), delta(CH2), and delta(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. (C) 2013 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 11/22496-2 - Estudo de tecidos biológicos por Espectroscopia Raman e infravermelho
• Beneficiário: Airton Abrahao Martin
• Modalidade de apoio: Auxílio à Pesquisa - Pesquisador Visitante - Brasil