Cefalexin: Molecular structure,vibrational spectroscopy,natural bond orbital analysis and HOMO,LUMO studies

P.S.Ganeshvar; S.Gunasekaran; T.Gnanasambandan; K.Viswanathan

Volume : IV, Issue : X, October - 2015

Cefalexin: Molecular structure,vibrational spectroscopy,natural bond orbital analysis and HOMO,LUMO studies

P. S. Ganeshvar, S. Gunasekaran, T. Gnanasambandan, K. Viswanathan

Abstract :

The spectroscopic properties of the Cefalexin (CFX) were examined by FT–IR, FT–Raman and UV–Vis techniques. FT–IR and FT–Raman spectra in solid state were observed in the region 4000–400cm–1 and 3500–100cm–1 respectively. The UV–Vis absorption spectrum of the compound that dissolved in water was recorded in the range of 200–400nm. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP method with 6–31G(d,p) basis set. Complete viational assignments aided by the theoretical harmonic frequencies calculated were compared with experimental FT–IR and FT–Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.