Mary, Y. S. and Jojo, P. J. and Van Alsenoy, C. and Kaur, M. and Siddegowda, M. S. and Yathirajan, H. S. and Nogueira, H. I. S. and Cruz, S. M. A. (2014) Vibrational spectroscopic studies (FT-IR, FT-Raman, SERS) and quantum chemical calculations on cyclobenzaprinium salicylate. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 120. pp. 340-350. ISSN 1386-1425
Full text not available from this repository. (Request a copy)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. © 2013 Elsevier Ltd. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | infrared spectroscopy, Hydrogen bonds, Spectroscopic analysis, chemical structure, chemistry, article, Spectroscopy, Fourier Transform Infrared, Quantum chemistry, Raman spectrometry, Raman spectroscopy, Models, DFT, Molecular, PED, quantum theory, Quantum Theory, Raman, Spectrum Analysis, FT-IR, FT-Raman, Functional groups, salicylic acid, Carbon dioxide, Salicylate, Salicylates, salicylic acid derivative, SERS, Surface scattering |
| Subjects: | C Chemical Science > Chemistry |
| Divisions: | Department of > Chemistry |
| Depositing User: | Arshiya Kousar Library Assistant |
| Date Deposited: | 28 Jun 2019 06:13 |
| Last Modified: | 28 Jun 2019 06:13 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/4006 |
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