لقاء حسين الجيلاوي ( أستاذ مساعد )
كلية التربية للبنات - الكيمياء
[email protected]
Optimized structure investigation of platinum complex (IV) using DFT
بحث النوع:
علوم التخصص العام:
L. Hussain Khdaim اسم الناشر:
A. A-Ali Drea اسماء المساعدين:
Journal of Engineering and Applied Sciences الجهة الناشرة:
Vol:14 (No.15-16) to get release in July 2019  
2019 سنة النشر:


Optimized structure investigation of (bis (methoxyamino) bis ((methoxycarbamoyl) oxy) platinum (VI) chloride) (MMP chloride) has been achieved using DFT at B3LYP /Lanl2DZ level of theory. Gaussian Packaged program G09 has been used with the relationship between their molecular and electronic structure of platinum complex (IV). The electronic properties such as HOMO, LUMO, Egap, thermodynamic properties such as ∆G, ∆H, ∆S and Global reactivity descriptors such as hardness, softness, ionization potential, electron affinity, electrogravity, chemical potential, electrophilicity and electronic charge were calculated for Pt (IV) complex. Reactivity of the MMP chloride is always governed but its electronic properties and kinetic and thermodynamic stability .Theoretical spectrograms for the IR and NMR spectrum were also constructed in RHF but UV spectrum in UHF at B3LYP levels.They found the symmetry of Pt (IV) complex form is C1 refer to asymmetrical distribution in the Pt (IV) complex. Large values of the energy gap of platinum complex (IV), that's imply high electronic stability and then low reactivity, when low values imply that it will be easy to remove an electron from HOMO orbital to LUMO as indication of reactivity. Thermodynamic calculation of complex A by using DFT/B3Lyp/LanL2DZ which is endothermic and nonspontaneous (195.8446 kCal/Mol, 135.7806 kCal/Mol) and energy gap is 0.07754 kCal/Mol . The stabilized structure of MMP chloride comes out by total energy which equal to -1209.074 a.u .