IR, Raman and SERS spectra of 2-phenoxymethylbenzothiazole

Panicker C. Y., Varghese H. T., Raj A., Raju K., ERTAN BOLELLİ T., YILDIZ İ., ...More

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.74, no.1, pp.132-139, 2009 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 74 Issue: 1
  • Publication Date: 2009
  • Doi Number: 10.1016/j.saa.2009.05.022
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.132-139
  • Keywords: IR, Raman, SERS, Benzothiazole, Hartree-Fock ab initio calculations, SURFACE-ENHANCED RAMAN, COLLOIDAL SILVER PARTICLES, PROTOPORPHYRIN-IX MOLECULE, VIBRATIONAL-SPECTRA, BIOLOGICAL EVALUATION, SCATTERING SPECTRA, SELECTION-RULES, FT-RAMAN, DERIVATIVES, INHIBITORS
  • Ankara University Affiliated: Yes

Abstract

The FT-IR and FT-Raman spectra of 2-phenoxymethylbenzothiazole were recorded and analyzed. The surface enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values. The appearance of the Ag-O stretching mode at 237 cm(-1) in the SERS spectrum along with theoretically calculated atomic charge density, leads us to suggest that the molecule is adsorbed through the oxygen atom with the molecular plane tilted on the colloidal silver surface. The direction of charge transfer contribution to SERS has been discussed from the frontier orbital theory. (C) 2009 Elsevier B.V. All rights reserved.