Soni Mishra, Deepika Chaturvedi, A. Srivastava
May 26, 2010
Citations
1
Influential Citations
14
Citations
Journal
Vibrational Spectroscopy
Abstract
Abstract Efavirenz, (S)-6-chloro-4(cyclopropylethynyl)-1, 4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one, is a anti HIV agent belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. Structural and spectral characteristics of efavirenz have been studied by methods of Raman spectroscopy and quantum chemistry. The optimized geometries, electronic charge distribution, dipole moments and electrostatic potential surface were calculated by Hartree–Fock and Density functional B3LYP method with the 6-311++G(d,p) basis sets. Electrostatic potential surfaces have been mapped over the electron density isosurfaces to obtain information about the size, shape, charge density distribution and chemical reactivity of the molecules.