The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study
Journal Title: Cumhuriyet Science journal - Year 2019, Vol 40, Issue 3
Abstract
The Palladium is considered as the catalyst for coupling reaction and useful metal in industry. The thermo-physical, chemical reactivity and biological interaction are considered the most expected parameters for use in any area of the chemical industry, the pharmaceutical industry, and academia. The palladium (II) complex ion with different amine ligands are considered under theoretical study by the method of density functional theory (DFT). Some thermo-physical parameters such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, reactivity properties of molecule like Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness and electron affinity, and biological properties of molecules like charge density, surface area grid, volume, LogP, polarizibility, refractivity, molecular mass, PIC50 were calculated using the computational program of DFT method. The value of HOMO LUMO gap is 10.78, 0.59, 0.50, and 10.73 and PIC50 is -20.41, -8.46, -1.69, and 1.83 for L01, L02, L03, and L04 respectively while the chemical stability is same for L02, and L03, similarly L01 and L04. The QSAR study provides information about their correlation and biological activity as drugs whereas the biological activity was increased with increasing methyl groups. The four palladium (II) complex ions with amine ligands have strong biological activity for L03 and L04, and occur the correlation on thermophysical, chemical reactivity.
Authors and Affiliations
Mohammad Jahidul Islam, Md. Nuruzzaman Sarker, Ajoy Kumer, Sunanda Paul
Keywords
Related Articles
- EP ID EP663171
- DOI 10.17776/csj.549426
- Views 110
- Downloads 0
A New Outlook for Almost Convergent Sequence Spaces
The point standing out in the present paper is the sequence spaces , and produced by the domain of the infinite matrix , which is defined in the previous study of Candan [2], where the spaces , and , respectively, ar...
Determination of Hydrothermal Alteration Areas by Aster Satellite Images: Ağmaşat Plato- Zara (Sivas) / Turkey Sample
Determination of hydrothermal alteration areas is one of the first stage methodes used in mineral exploration studies, particularly of porphyry type mineralizations. These studies were only possible by field investigatio...
Comparison of Spectral Classification Methods in Water Quality
Today, water quality and water pollution can be detected using remote sensing and its terrestrial components. Remote sensing does not only provide a quick solution to detect water quality and pollution, but it could also...
Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method
Computational investigations were done on two Cu(II) complexes. There is no any data or spectral results of them in literature. In this paper, B3LYP one of the hybrid DFT functions was selected for mentioned complexes. O...
The Investigation of Mechanical Properties of the Flash Welded Different Steel Bars
In this study, three type steel bars were selected as experimental specimens. The steel types are S235JR (St37), S355JR (St52), AISI 304 stainless steel. Experimental parameters are material type and weld current. The sp...