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.
Cite this article:
Maab F. Hassan, Adil N. Ayyash. Study of Spectral and Molecular Properties of Polyatomic molecule by Semiempirical and DFT Methods. Asian J. Research Chem. 2019; 12(6):330-334. doi: 10.5958/0974-4150.2019.00061.0