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

被引：0

作者：

Khdaim, Lekaa Hussain ^{[1
]}

Draea, Abbas Abed-Ali ^{[1
]}

机构：

[1] Univ Babylon, Coll Sci, Dept Chem, Babylon, Iraq

来源：

ARAB GULF JOURNAL OF SCIENTIFIC RESEARCH | 2016年 / 34卷 / 3-4期

关键词：

D O I：

暂无

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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/Lan12DZ basis set that's implemented into Gaussian 09 program. Structural and energetic properties have been investigated, such as total energy, Delta G, Delta H, Delta S, 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.

引用

页码：69 / 78

页数：10

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