Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 15, Issue 1, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633616500073
Keywords
FT-Raman; FT-IR; HOMO; LUMO; NMR; NBO
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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 H-1 NMR and C-13 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.
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