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Computational studies on the structure, NBO, HOMO-LUMO analysis of the conformational states of 2-chloro-5-nitrobenzaldehyde based on ab initio and density functional theory studies

Author:G.Santhi, V.Balachandran and V.Karpagam

Abstract:
The solid phase FTIR and FT-Raman spectra of 2-chloro-5-nitrobenzaldehyde (CNB) have been recorded in the regions 4000â€“400 cm-1 and 3500â€“100 cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands, NBO analysis, HOMO- LUMO study of CNB in two conformational states of C1 and C2 obtained by the ab initio HF and DFT levels of theory using B3LYP/6-31G** basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). Stability of the molecule arising from hyperconjucative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The calculated HOMO-LUMO energies shows that charge transfer occur with in the molecule. The observed and calculated frequencies are found to be in good agreement.