నైరూప్య

Computational investigation for molecular spectra of 4- tricyanovinyl-N,N, diethylaniline (TCVA)

A.A.El-Barbary, M.M.El-Nahass, M.A.Kamel, M.A.M.El-Mansy

In this work, a computational study for the molecular structure of TCVA is reported. The equilibriumgeometry, harmonic vibrational frequencies, infrared intensities and thermodynamic functions for TCVAare calculated byHatree-Fock (HF) and Density Functional Theory (DFT) using Becke´s three parameter exchange functionalwith Lee-Yang-Parr (B3LYP) theories utilizing 6-31G(d,p) and 6-311G(d,p) basis sets.Our computational FT-IR spectra for TCVA molecule have been constructed. Our scaled computational wavenumbers and FT-IR spectra have showed a comparable agreement with the experimental results obtained by M.M. El-Nahass et al.[1]. PACS 31.15.A-, 33.20.Ea, 33.20.Tp, 36.40.Mr.