A theoretical approach and density function theory based to relate the physical and quantum properties of platinum (IV) complex
  • Article Type: Research Article
  • Eurasian Journal of Biosciences, 2020 - Volume 14 Issue 2, pp. 3561-3569
  • Published Online: 26 Sep 2020
  • Open Access Full Text (PDF)

Abstract

In this paper, we designed platinum complex drug for used anticancer. The geometry optimized structures and physical properties of platinum complex has been investigated by using the Density Functional Theory DFT/B3LYP/6-31G (d,p) method with basis set SDD via Gaussian 09W program package. This level of calculation was used for physical and quantum features like total energy, HOMO and LUMO orbitals energies, Band gap, electron affinity, Ionization potential, electronegativity, electrophilicity index, Mullikan charge on the atoms in platinum complex. The geometry optimization have been calculated by different methods such as (B3LYP,B3PW91 and CAM B3LYP) also different basis sets (LANL2DZ, LANL2MB and SDD) from total energy of methods and basis sets, they found of the best them are B3LYP/SDD. The calculation of the FT-IR spectra of platinum complex has been recorded in the range 400-4000 cm-1,also fundamental vibrational frequencies and intensity of vibrational bands. In addition, the 1H as well as 13C NMR chemical shifts values of platinum complex in the ground state for DFT/B3LYP/SDD have as well determined by means of Gauge independent atomic orbital (GIAO) technique. The first method includes reduction of prodrug (octahedral) to drug (square planer).the second method involves the binding of drug with nuclear DNA (adenine and guanine).

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