Theoretical Study of Cyclohexane -1,2-Diamine-Oxalate- Platinum Metal Complex and Comparing with Experimental Data: DFT Calculations

Abstract

Theoretical studies for calculating the molecular structure and electronic properties of Cyclohexane -1,2-diamine-oxalate-platinum metal complex by using density functional theory (DFT) for get electronic properties and time dependent density functional theory (TD-DFT) for get excited state with B3LYP-SDD basis sets at the Gaussian 09 of programs. The electronic states of the system have been calculated depend on Koopmans' theorem.The results showed that the excitation energies of oxaliplatinum lie in the UV region of electromagnetic radiation with very high biological reactivity, where The absorption spectra of complex recorded with wavelength (344.69nm), oscillator strength (0.0002). From calculations of the HOMO -LUMO energies, energy gap, hardness and softness, all this results showed oxaliplatinum are more soft and can easily interact with enzymes because the enzymes are big soft molecules. Thus, the optimized geometry shows a good agreement with the experimental results.