Repositório Institucional da Universidade de Aveiro > Departamento de Química > DQ - Artigos >
 Vibrational spectroscopic studies and computational study of 4-fluoro-N-(2'-hydroxy-4'-nitrophenyl)phenylacetamide
Please use this identifier to cite or link to this item http://hdl.handle.net/10773/6818

title: Vibrational spectroscopic studies and computational study of 4-fluoro-N-(2'-hydroxy-4'-nitrophenyl)phenylacetamide
authors: Mary, YS
Panicker, CY
Varghese, HT
Raju, K
Bolelli, TE
Yildiz, I
Granadeiro, CM
Nogueira, HIS
keywords: Acetamide
DFT calculations
issue date: 17-May-2011
publisher: Elsevier
abstract: Fourier-transform infrared (FT-IR) and FT-Raman spectra of 4-fluoro-N-(2'-hydroxy-4'-nitrophenyl)phenylacetamide were recorded and analyzed. A surface-enhanced Raman scattering (SERS) spectrum was recorded in silver colloid. The vibrational wavenumbers and corresponding vibrational assignments were examined theoretically using quantum mechanical calculations. The red shift of the NH stretching wavenumber in the IR spectrum from the calculated wavenumber indicates the weakening of NH bond resulting in proton transfer to the neighboring oxygen atom. The presence of CH(2) and NO(2) modes in the SERS spectrum indicates the nearness of these groups to the metal surface, which affects the orientation and metal molecule interaction. The presence of phenyl ring deformation bands, show a tilted orientation of the molecule with respect to the silver surface. The first hyperpolarizability and predicted infrared intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar structures and is an attractive object for further studies of nonlinear optics. (c) 2011 Elsevier B.V. All rights reserved.
URI: http://hdl.handle.net/10773/6818
ISSN: 0022-2860
publisher version/DOI: http://dx.doi.org/10.1016/j.molstruc.2011.03.022
source: Journal of Molecular Structure
appears in collectionsDQ - Artigos

files in this item

file description sizeformat
Journal of Molecular Structure 994 (2011) 223–231.pdfMain article648.05 kBAdobe PDFview/open
Restrict Access. You can Request a copy!

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.


Valid XHTML 1.0! RCAAP OpenAIRE DeGóis
ria-repositorio@ua.pt - Copyright ©   Universidade de Aveiro - RIA Statistics - Powered by MIT's DSpace software, Version 1.6.2