Affiliation:
1. Department of Chemistry, College of Science, University of Babylon, Babylon, Iraq
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.
Reference29 articles.
1. Akbari A. , Alinia Z.,) 2013 (Computational Research 1 (2): 19-26.
2. Adjei,A. A. (1999) Review of comparative pharmacology and clinical activity of cisplatin and carboplatin Journal of Clan .Oncol., 17: 409-422.
3. Becke, A. D. (1988) Density-functional exchange energy approximation with correct asymptotic behavior Phys. Rev. A: At., Mol., Opt. Phys., 38: 3098-3100.
4. Bourass, M., Benjelloun ,A.T., Benzakour, M., Mcharfi ,M., (2015) Removal of anionic dye from aqueous solutions , J. mater. Environ .Sci. 6(6), 1542- 155.
5. Che, C. M ., Siu, F.M. (2010) Metal complexes in medicine with a focus on enzyme inhibition J. Curr. Opin. Chem. Biol., 14: 255–261