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

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.

Synthesis, spectroscopic, theoretical and biological evaluation of novel Schiff base complexes of divalent transition metals

“…Tjalling Koopmans states that ionization energy (I) and electron affinity (A) of a molecular system are given by negative value of energy of HOMO and LUMO, respectively (Equation 2). [50,51] I ¼ ÀE HOMO and A ¼ ÀE LUMO :…”

Synthesis, characterization, and molecular structure investigation of new tetrahydrobenzo[b]thiophene-based Schiff bases: A combined experimental and theoretical study

“…Nowadays, the computational approaches, such as density functional theory (DFT) calculations, are used as a complementary or alternative method for the experimental ones. The computational chemistry is useful in several aspects of the chemical compounds and chemical reactions such as the optimized geometry, spectral behaviors, kinetics and mechanism of the reactions and so on [36][37][38][39][40][41][42][43][44][45][46][47][48][49].…”

Untitled

“…W. John et al have successfully utilized 1-ethyl-3methylimidazolium acetate and 1-buthyl-3methylimidazolium acetate ionic liquids as solvent and stabilizing agent for the preparation of cobalt nanoparticles via chemical reduction method [26]. Mohammad Jahidul Islam et al have synthesized biologically active morpholinium based Ionic Liquid having inorganic anions like nitrate and nitrite [27].…”