Vibrational study on the molecular structure of Zin
c -Juglonate [Zn(5-
hydroxy-1, 4-naphthoquinone)
2
] by DFT and HF calculations

A. B. Pawar; K. D. Jadhav; R. G. Sarawadekar

Abstract

Vibrational study on the molecular structure of Zin c -Juglonate [Zn(5- hydroxy-1, 4-naphthoquinone) 2 ] by DFT and HF calculations

Author(s): A. B. Pawar, K. D. Jadhav and R. G. Sarawadekar

Zinc -Juglonate (5-hydroxy 1, 4-naphthoquinone) was synthesized. The vibrational wave numbers of chela te have been calculated using Gaussian 09 software code, em ploying RHF / SDD basis set and DFT / B3LYP/ LAND2D Z. The IR data is compared with experimental values. The predicted infrared intensities and Raman activi ties are reported. The calculated frequencies are in good ag reement with the experimental values. The calculate d geometrical parameters are also given. The study is extended to calculate the HOMO-LUMO energy gap, Ionization potential (I), Electron affinity ( A ), Global hardness ( η ), chemical potential ( μ ) and global electrophilicity ( ω ). The calculated HOMO-LUMO energies show the char ge transfer occurs in the molecule. Optimized geometrical parameters of the title compo und are in agreement with similar reported structur es.

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