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Computational approach of palladium (II) complex ions with binuclear diamine ligands thermo-physical, chemical, and biological properties: a dft study

Journal: Asian Journal of Nanoscience and Materials (Vol.3, No. 1)

Publication Date:

Authors : ; ; ; ;

Page : 67-81

Keywords : Palladium (II); DFT; QSAR; HOMO; LUMO; Vibrational spectroscopy; Electronic spectroscopy;

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Incomputational chemistry through various basis sets, it is possible to design new molecules and discuss their use through their physical, chemical, biochemical studies. Chemical activity, biological activity, physical chemical activities can be diagnosed using density functional theory (DFT) for some palladium (II) complex ions. In this research study, the optimized dihydrazine palladium (II) complex ion (L01), di(1, 2- diaminemethane) palladium (II) complex ion (L02), di(1, 2- diamineethane) palladium (II) complex ion (L03), and di (1, 2- diamine propane) palladium (II) complex ion (L04) were simulated. Finally a comparative study of the palladium (II) complex ions were designed to show what ions are biologically more active using their QSAR data and orbital diagrams for HOMO and LUMO of the study of electronic properties. The HOMO-LUMO gap was also evaluated for chemical reactivity. The PIC50 value was calculated using the QSAR data where the value ​​of L01, L02, and L03 L04 where -15.757, 13.128, -6.111 and -5.955, respectively. If PIC50 is below -6, then the compound is said to be biologically active. It was found that, the L04 is highly biological active and L03 is almost similar to L04. Also, by enhancing the methyl group in palladium chain, the biological activity increased.

Last modified: 2019-12-26 18:30:59