LAUSR

Abstract In this paper we studied the structural, vibrational and electronic properties of the 4′-bromomethyl-2-biphenylcarbonitrile (BMBP) 4′-chloromethyl-2-biphenylcarbonitrile (CMBP) and 4′-fluoromethyl-2-biphenylcarbonitrile (FMBP) compounds using experimental and theoretical methods. The FT-IR and FT-Raman spectra of BMBP in solid phase were recorded in the region 4000–400 cm −1 and 4000–50 cm −1 , respectively. The UV absorption spectrum of BMBP was recorded in dichloromethane and methanol solvents in the range 180–400 nm. The theoretical spectral properties of title compounds were simulated using density functional theory (DFT) and time dependent DFT methods. Scaling of the vibrational frequencies was carried out with the MOLVIB program using multiple scaling factors and assignment to each vibrational frequency was consigned on the basis of potential energy distribution (PED). The electronic spectrum of BMBP in two different solvents (methanol and dichloromethane), calculated at the CAM-B3LYP/6-31G(d,p) level compares well with the experimental data and validates the current method for predicting the absorption spectrum of CMBP and FMBP. Furthermore, the electronic, nonlinear optical and thermodynamics properties of the three compounds were discussed in detailed.