Please use this identifier to cite or link to this item:
http://hdl.handle.net/10773/19456
Title: | Vibrational spectroscopic studies (FT-IR, FT-Raman, SERS) and quantum chemical calculations on cyclobenzaprinium salicylate |
Author: | Mary, Y. Shyma Jojo, P. J. Van Alsenoy, Christian Kaur, Manpreet Siddegowda, M. S. Yathirajan, H. S. Nogueira, Helena I. S. Cruz, Sandra M. A. |
Keywords: | SURFACE-ENHANCED RAMAN AB-INITIO CALCULATIONS SPECTRA ACID SILVER SCATTERING POTENTIALS ORIENTATION SULFONAMIDE ADSORPTION |
Issue Date: | 2014 |
Publisher: | PERGAMON-ELSEVIER SCIENCE LTD |
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. (C) 2013 Elsevier B.V. All rights reserved. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/19456 |
DOI: | 10.1016/j.saa.2013.10.020 |
ISSN: | 1386-1425 |
Publisher Version: | 10.1016/j.saa.2013.10.020 |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Vibrational spectroscopic studies (FT-IR FT-Raman SERS) and quantum chemical calculations on cyclobenzaprinium salicylate_10.1016j.saa.2013.10.020.pdf | 833.13 kB | Adobe PDF |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.