Vibrational Spectroscopy, Molecular properties, IR, UV-Visible, NMR Spectra and (HF, DFT) Calculations of Organic Molecule Mohammed Hadeel K., Ayyash Adil N.* Department of Physics, College of Science, University of Anbar, Anbar, Iraq *Corresponding Author E-mail: adilnameh7878@gmail.com
Online published on 19 December, 2019. Abstract A theoretical study has allowed of an organic compound, [N-(4-acetylphenyl) carbamothioyl)-2-chloroacetamide]. We use HF and DFT calculations to determine the vibrational modes. The HOMO–LUMO energies lead to estimate the value of energy gap of our compound. After that, we determined all modes of vibrations. The IR, NMR and UV-Visible spectra are determined by HF, DFT methods. Top Keywords Molecular properties, IR, NMR, HF, DFT. Top |