Table of Contents
ISRN Analytical Chemistry
Volume 2012 (2012), Article ID 397026, 11 pages
http://dx.doi.org/10.5402/2012/397026
Research Article

Vibrational Spectroscopic Study of (E)-4-(Benzylideneamino)-N-Carbamimidoyl Benzenesulfonamide

1Department of Chemistry, TKM College of Arts and Science, Kollam 695 005, Kerala, India
2Department of Physics, Fatima Mata National College, Kollam 695 001, India
3Department of Physics, TKM College of Arts and Science, Kollam 695 005, India
4Department of Physics, Research Centre, Mar Ivanios College, Nalanchira, Thiruvananthapuram 695015, India
5Indian Institute of Information Technology and Management-Kerala, Technopark, Thiruvananthapuram 695581, India
6Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium
7Department of Chemistry, University College Thiruvananthapuram, Thiruvananthapuram 695034, India

Received 8 September 2011; Accepted 13 October 2011

Academic Editors: S. E. Jorge-Villar and A. Taga

Copyright © 2012 Asha Chandran et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The Fourier transform infrared and Fourier transform Raman spectra of (E)-4-(benzylideneamino)-N-carbamimidoyl benzenesulfonamide were recorded and analyzed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the Hartree-Fock (HF) and density functional theory (DFT; B3PW91, B3LYP) levels of theory. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. Potential energy distribution is done using GAR2PED program. The red shift of the N-H stretching band in the infrared spectrum from the computed wavenumber indicates the weakening of the N-H bond. The geometrical parameters of the title compound are in agreement with that of reported similar derivatives. The calculated first hyperpolarizability is comparable with the reported value of similar derivative and may be an attractive object for further studies of nonlinear optics. Potential energy surface scan studies have been carried out to understand the stability of planar and nonplanar structures of the molecule.