title: IR, Raman and SERS spectra of 2-phenoxymethylbenzothiazole.
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 237cm(-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.
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. cyphyp@rediffmail.com
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.forename: Asha
authors.initials: A
authors.lastname: Raj
authors.forename: K
authors.initials: K
authors.lastname: Raju
authors.forename: Tugba
authors.initials: T
authors.lastname: Ertan-Bolelli
authors.forename: Ilkay
authors.initials: I
authors.lastname: Yildiz
authors.forename: Ozlem
authors.initials: O
authors.lastname: Temiz-Arpaci
authors.forename: Carlos M
authors.initials: CM
authors.lastname: Granadeiro
authors.forename: Helena I S
authors.initials: HI
authors.lastname: Nogueira
mesh_terms: D052160:Benzothiazoles / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013499:Surface Properties
chemical_list: C545073:2-phenoxymethylbenzothiazole; D052160:Benzothiazoles