Study of Spectral and Molecular Properties of Polyatomic molecule by Semiempirical and DFT Methods

摘要

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.