B3LYP, Lanl2DZ basis sets at Density Functional Theory method has been used to get on a ground state geometry optimized of all proposed structures that's involved in this study. Structural parameters such as bond lengths, bond angles and dihedral angles have been calculated in the same way to achieve a global reactivity description of the Pt(IV) complex. Reactivity descriptors such as electronic
... [Show full abstract] affinity (A), ionization potential (I), electro negativity (χ), chemical potential (μ), global hardness (η), global softness (S), global softness (σ) and global electrophilic index (ω) have been calculated for complexes. Comparative have been done through different suggested transition state formation of a new suggested Platinum complex with nitrogen bases of DNA. We suggested a minimal energy structure of Diaminobis ((4-hydroxy-4-butanoyl) Oxy) platinum (IV) chloride complex (DOP) as anew chemotherapy formula of Cis platinum complex. The reactive site of nucleophilic attachment at DOP occurs on Carbon atoms due their positive charge, while other atoms (nitrogen, oxygen, chloro) are carried negative charges due to delocalization of the electron pair by resonance effect. Bonds of Pt-Cl with 2.290 Å, are more reactive bounds toward the replacement reactions than other chemical bonds in the DOP complex. Investigation refers that, Thermodynamics function values are increased due to increasing vibrational intensities of Cis-platen complex. The fourth transition state (TS4) is the most probable transition state than other suggested transition states for both Guanine and Adenine bases. The TS4 of Platinum complex binding with Guanine is the most probable by factor of-18.134a u of optimization energy value than other suggested states. TS4-Guanine is the most probable than other suggested states by factor 7.354kCal mol-1 of ZPE. So Platinum complex (DOP) is binding with Guanine base of DNA through N7.