Investigation Study of Molecular Modeling for New Pt(Iv) Complex Using Density Functional Theory PDF

Keywords

Theoretical study, structural properties, B3LYP, Lanl2DZ, Cis platinum complexes and DFT.

Abstract

Investigation study has been carried out to find a new geometry optimization structure of octahedral platinum complex (diaminobis ((hydroxyl carbamoyl) Oxy) platinum(IV) chloride) (DHOP) by using density functional theory (DFT) method /B3LYP/Lanl2DZ basis set that’s implemented into Gaussian 09 program. Structural and energetic properties have been investigated, such as total energy, ΔG, ΔH, ΔS, EHOMO, ELUMO, Egap and the rate constant for all chemical reaction. This study shows that the energy gap value of DHOP complex is high with low value of ZPE and positive imaginary frequency, this refers to higher stability of Platinum complex formation.