The present work reports a theoretical study on vibrational spectra and nonlinear optical properties of azobenzene derivatives. The theoretical geometrical parameters in the ground state have been investigated by density functional method using B3LYP functional and 6-311G++ (d, p) basis set. The analysis of calculated IR and VCD indicates that the binaphthyl and alkoxy side chain of azobenzenes derivatives contribute differently to spectral line shape. The out-of-phase bending and twisting of...
Several physiochemical, structural and quantum-mechanics based descriptors were derived for a set of anilide derivatives, using DFT-B3LYP/6-311G (d, p) level of theory. The aim of this study was to develop QSAR model using multiple linear regression to predict the antimicrobial activity of anilides towards E. Coli in terms of several electronic and molecular descriptors. The best-fit model involved electrophilicity index (w) in conjunction with molecular weight (W) and logarithm of the octano...
