Journal of
Computational Biology and Bioinformatics Research

  • Abbreviation: J. Comput. Biol. Bioinform. Res
  • Language: English
  • ISSN: 2141-2227
  • DOI: 10.5897/JCBBR
  • Start Year: 2009
  • Published Articles: 33

Full Length Research Paper

Chloride anation reaction of aqua (diethylenetriamine) platinum (II): Density functional studies

Partha Sarathi Sengupta1*, Snehasis Banerjee2 and Ashish  Kumar Ghosh3
1Chemistry department, Vivekananda Mahavidyalaya, Burdwan, India, 713103. 2Darjeeling Government College India, Darjeeling, 734101, India. 3Central Institute of Mining and Fuel Research Institute, Dhanbad, India 828108.
Email: [email protected]

  • Article Number - 5C5BCDD8468
  • Vol.1(1), pp. 1-10, November 2009
  •  Accepted: 02 October 2009
  •  Published: 30 November 2009

Abstract

The nucleophilic and solvolytic path for the chloride anation reaction of aqua(diethylenetriamine)platinum (II) is computationally investigated at the Hartee-Fock (HF) and Density functional theory (B3LYP and mPW1PW91) of levels of calculation in gas phase and on the self- consistent reaction field (SCRF) model. All the stationary points are fully optimized and characterized.  The kinetic and thermodynamic properties of all the species involved are investigated and compared with the available experimental data. The transition state is described by local reactivity descriptors. A point of inflection of Fukui function and local softness of the incoming nucleophile for both the solvolytic and nucleophilic path at the transition state (Saddle point), corresponds to both bond breaking and bond making processes. The existence of the solvolytic path (k1) along with nucleophilic path (k2) has been supported by DFT studies. From the enthalpy of activation (ΔH¹), entropy of activation (ΔS¹) and the structures of the transition states, an inter change associative mechanism (Ia) is established for both nucleophilic and solvolytic path for the chloride anation reaction.

 

Key words: Anation reactions, aqua (diethylenetriamine) platinum (II), DFT, self consistent reaction field, Fukui function.

  • Articles on Google by: