Benner
لقاء حسين الجيلاوي ( أستاذ مساعد )
كلية التربية للبنات - الكيمياء
[email protected]
07831800766
 
 
 
Investigation Study of Molecular Modeling for New Pt(Iv) Complex Using Density Functional Theory
بحث النوع:
علوم التخصص العام:
Lekaa Hussain Khdaim اسم الناشر:
Abbas abed-Ali Draea اسماء المساعدين:
Arab Gulf Journal of Scientific Research الجهة الناشرة:
34 (3/4) 2016: 69-78  
2016 سنة النشر:

الخلاصة

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.