Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium

الموضوعات :

Reza Ghiasi ¹ , Nooshin Parseh ²

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تاريخ الإرسال : 29 الأربعاء , محرم, 1437 تاريخ التأكيد : 29 الأربعاء , محرم, 1437 تاريخ الإصدار : 07 الأربعاء , ذو الحجة, 1435

الکلمات المفتاحية:

ملخص المقالة :

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of the molecule were computed using DFT calculations. As a result, the optimized geometry shows a good agreement with the similar experimental results.