Table of Contents
Journal of Theoretical Chemistry
Volume 2014, Article ID 680987, 13 pages
http://dx.doi.org/10.1155/2014/680987
Research Article

Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

1Department of Physics, Government Danteshwari P.G.College, Dantewada 494449, India
2Department of Physics, Government Kakatiya Post Graduate College, Jagdalpur, Bastar, Chhattisgarh 494001, India
3Department of Chemistry, Lucknow University, Lucknow 226007, India
4National Botanical Research Institute, Lucknow 226007, India

Received 17 January 2014; Revised 9 April 2014; Accepted 9 April 2014; Published 7 May 2014

Academic Editor: Hugo Verli

Copyright © 2014 Anoop kumar Pandey 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

“Karanjin” (3-methoxy furano-2,3,7,8-flavone) is an anti-HIV drug, and it is particularly effective in the treatment of gastric problems. The method of isolation of “Karanjin” followed the Principles of Green Chemistry (eco-friendly and effortless method). The optimized geometry of the “Karanjin” molecule has been determined by the method of density functional theory (DFT). Using this optimized structure, we have calculated the infrared wavenumbers and compared them with the experimental data. The calculated wavenumbers are in an excellent agreement with the experimental values. On the basis of fully optimized ground-state structure, TDDFT//B3LYP/LANL2DZ calculations have been used to determine the low-lying excited states of Karanjin. Based on these results, we have discussed the correlation between the vibrational modes and the crystalline structure of “Karanjin.” A complete assignment is provided for the observed FTIR spectra. This is the first report of the isolation, molecular and electronic structure using vibrational spectroscopic investigation, density functional theory, and anti-HIV-1 activity of “Karanjin.”