Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data

Efavirenz, (S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3 ,1-benzoxazin-2-one, is an anti HIV agent belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. A systematic quantum chemical study of the possible conformations, their relative stabilities and vibrational spectra of efavirenz has been reported. Structural and spectral characteristics of efavirenz have been studied by vibrational spectroscopy and quantum chemical methods. Density functional theory (DFT) calculations for potential energy curve, optimized geometries and vibrational spectra have been carried out using 6-311++G(d,p) basis sets and B3LYP functionals. Based on these results, we have discussed the correlation between the vibrational modes and the crystalline structure of the most stable form of efavirenz. A complete analysis of the experimental infrared and Raman spectra has been reported on the basis of wavenumber of the vibrational bands and potential energy distribution. The infrared and the Raman spectra of the molecule based on OFT calculations show reasonable agreement with the experimental results. The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. (C) 2011 Elsevier B.V. All rights reserved.

Dopant-configuration controlled carrier scattering in graphene

Controlling optical and electronic properties of graphene via substitutional doping is central to many fascinating applications. Doping graphene with boron (B) or nitrogen (N) has led to p- or n-type graphene; however, the electron mobility in doped-graphene is severely compromised due to increased electron-defect scattering. Here, we demonstrate through Raman spectroscopy, nonlinear optical and ultrafast spectroscopy, and density functional theory that the graphitic dopant configuration is stable in graphene and does not significantly alter electron-electron or electron-phonon scattering, that is otherwise present in doped graphene, by preserving the crystal coherence length (L-a).