title: Vibrational spectroscopic studies (FT-IR, FT-Raman, SERS) and quantum chemical calculations on cyclobenzaprinium salicylate.
abstract: FT-IR, FT-Raman and surface enhanced Raman scattering spectra of cyclobenzaprinium salicylate were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian09 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution calculations. The downshift of the OH stretching frequency is due to strong hydrogen bonded system present in the title compound as given by XRD results. The presence of CH3, CH2 and CO2 modes in the SERS spectrum indicates the nearness of the methyl group to the metal surface which affects the orientation and metal molecule interaction. The presence of phenyl ring modes in the SERS spectrum indicates a tilted orientation with respect to the metal surface. The geometrical parameters of the title compound are in agreement with XRD results. A computation of the first hyperpolarizability indicates that the compound may be a good candidate as a NLO material.
authors.affiliation: Department of Physics, Bharathiar University, Coimbatore, Tamilnadu, India; Department Physics, Fatima Mata National College, Kollam, Kerala, India. Electronic address: yshymamary@rediffmail.com.
authors.forename: Y Shyma
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: P J
authors.initials: PJ
authors.lastname: Jojo
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: Manpreet
authors.initials: M
authors.lastname: Kaur
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: M S
authors.initials: MS
authors.lastname: Siddegowda
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: H S
authors.initials: HS
authors.lastname: Yathirajan
authors.affiliation: Chemistry Department, CICECO and TEMA-NRD, University of Aveiro, 3810-193 Aveiro, Portugal.
authors.forename: Helena I S
authors.initials: HI
authors.lastname: Nogueira
authors.affiliation: Chemistry Department, CICECO and TEMA-NRD, University of Aveiro, 3810-193 Aveiro, Portugal.
authors.forename: Sandra M A
authors.initials: SM
authors.lastname: Cruz
mesh_terms: D008958:Models, Molecular; D011789:Quantum Theory; D012459:Salicylates / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D012459:Salicylates
keywords: DFT; FT-IR; FT-Raman; PED; SERS; Salicylate