Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO–LUMO and NLO properties of 2-nitroacetophenone based on DFT calculations

• Published in: Journal of theoretical & computational chemistry Vol. 15; no. 1; p. 1650007
• Main Authors: Venkatesh, G., Govindaraju, M., Vennila, P., Kamal, C.
• Format: Journal Article
• Language: English
• Published: World Scientific Publishing Company 01.02.2016
• Subjects: HOMO; LUMO; FT-IR; NMR; NBO; FT-Raman
• ISSN: 0219-6336; 1793-6888
• DOI: 10.1142/S0219633616500073

The FT-IR and FT-Raman analyses of 2-nitro acetophenone (2NAP) have been carried out by density functional theory (DFT) calculations based on B3LYP level with 6-31G*/6-311 + G** basis set. The gauge-independent atomic orbital (GIAO) method has been used to get 1H NMR and 1 3 C NMR chemical shifts. From DFT calculations, various parameters such as atomic charges, HOMO–LUMO energies and Dipole moment have been obtained. The molecular electronic potential (MEP) has also been derived for 2NAP. In order to find the electronic excitation energies, oscillator strength and nature of the respective excited states, the closed-shell singlet calculation has been utilized. MOLVIB program has been employed to calculate total energy distribution (TED) and normal coordinate analysis. Natural bond orbital (NBO) analysis has also been carried out by DFT calculations with B3LYP/6-311 + G** basis set. The optimized molecular geometry and vibrations are calculated using DFT method. The NLO and thermodynamic properties of 2NAP is calculated theoretically. The redistribution of electron density (ED) and E(2) energies have been calculated by NBO.