Department of Physics, College of Science, University of Anbar, Anbar, Iraq
*Corresponding Author E-mail: maabfalah93@gmail.com
Online published on 19 December, 2019.
A theoretical study has allowed of polyatomic compound, Methyl 4-(naphthalene-2-yl) benzoate. We use semiempirical and DFT calculations to determine the vibrational modes. The HOMO–LUMO energies lead to determine the electronic band gap of our compound. We complete our study to determine the vibrational modes. The IR, UV-Visible and NMR spectra are determined using semiempirical, DFT methods.
Molecular Properties, IR, NMR, semiempirical, DFT
