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

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

机译：DFT和HF计算振动c-聚镁锌酸盐[Zn（5-羟基-1，4-萘醌）2]分子结构的振动研究

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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.

机译：合成了Juglonate锌（5-羟基1，4-萘醌）。螯合物的振动波数是使用Gaussian 09软件代码，使用RHF / SDD基集和DFT / B3LYP / LAND2D Z计算得出的。IR数据与实验值进行了比较。报告了预测的红外强度和拉曼活性。计算出的频率与实验值有很好的关联。还给出了计算的d几何参数。研究扩展到计算HOMO-LUMO能隙，电离势（I），电子亲和力（A），整体硬度（η），化学势（μ）和整体亲电性（ω）。计算得出的HOMO-LUMO能量表明分子中发生了电荷转移。标题化合物的优化几何参数与报道的相似结构一致。

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《Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry》 |2015年第8期|共8页
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A. B. Pawar; K. D. Jadhav; R. G. Sarawadekar;
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Vibrational study on the molecular structure of Zin c -Juglonate [Zn(5- hydroxy-1, 4-naphthoquinone) 2 ] by DFT and HF calculations

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