Molecular orbital studies, frequency and solvent dependent NLO properties of (2E)-1-(4-bromophenyl)-3-(4-nitrophenyl) prop-2-en-1-one

Balachandran, V. ; Anitha, K ; Narayana, Dr. B


FTIR and FT-Raman spectrum of (2E)-1-(4-bromophenyl)-3-(4-nitrophenyl) prop-2-en-1-one (BP4NP) have been recorded in the region 4000−400 cm−1 and 4000−50 cm−1, respectively. The structural and spectroscopic data of the molecule in the ground state have been calculated by using B3LYP/6-31+G (d) and CAM-B3LYP/ 6-31+G (d) basis sets. The vibrational frequencies have been calculated and compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. NBO analysis has been performed in order to demonstrate charge transfer or conjugative interaction and delocalization of electron density within the molecule. The electronic absorption spectra have been investigated by the TD-DFT methods. Besides, the highest occupied molecular orbital energy (HOMO), the lowest unoccupied molecular orbital energy (LUMO) and energy difference (HOMO–LUMO) between the frontier molecular orbitals, reactive descriptors and molecular electrostatic potential (MEP) have been performed. The static and dynamic (frequency) average polarizability (α), first- and second- order hyperpolarizabilities (β and γ) have been investigated by using the CAM-B3LYP method. The solvent effects on the polarizability (α), first- and second- order hyperpolarizabilities (β and γ) have also been evaluated by IEFPCM model. The results display significant second- and third-order molecular nonlinearity of the title compound.


Vibrational spectra; HOMO-LUMO; NBO analysis; Static NLO; Dynamic NLO

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