Benner
د. فائق عبدالله التميمي ( مدرس )
كلية
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Molecular Polarizability and Quantum Chemical Parameters of Novel Platinum Metal Complexes: B3LYP-SDD/DFT Calculations
تحميل
بحث النوع:
علوم التخصص العام:
Faeq A. AL-Temimei, اسم الناشر:
Hamid Ibrahim Abbood اسماء المساعدين:
Nanotechnology and Advanced Materials Research Centre الجهة الناشرة:
Available online at http://namrc.uotechnology.edu.iq/index.php/ Nanotechnology and Advanced Materials Research Centre Proceeding Articles Book 00 (2018) 000–000  
2018 سنة النشر:

الخلاصة

Becker three parameters Lee-Yang-Par-density functional theory (B3LYP-DFT) method was used together with Stuttgart/Dresden triple zeta ECPs (SDD) basis sets to study of the activity of some suggested platinum metal complexes according to the coordination for these metal complexes. The results illustrate the bonds of the cis-platin are agree with those obtained from the experimental data. Also, it was demonstrated that all new suggested complexes have energy gap smaller than that for the cis-platin and they are more active than cis-platin due to their highly molecular polarizability these new platinum complexes have active sites to interact with Enzyme. The quantum chemical parameters calculations was suggest that platinum complexes have low global hardness compared with cis-platin, they are soft complexes and therefore they are active complexes to interact with other molecules or species. The new platinum metal complexes are more active in comparison with cis-platin.