Ghosh, Ashish K. (2009) Chloride anation reaction of aqua (diethylenetriamine) platinum (II): Density functional studies. Journal of Computational Biology and Bioinformatics Research, 1 (1). pp. 1-10. ISSN 2141-2227

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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 (ΔH#), entropy of activation (ΔS#) 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

Item Type:	Article
Uncontrolled Keywords:	Anation reactions, aqua (diethylenetriamine) platinum (II), DFT, self consistent reaction field, Fukui function.
Subjects:	Fuel Scinece
Divisions:	UNSPECIFIED
Depositing User:	Dr. Satyendra Kumar Singh
Date Deposited:	29 Dec 2011 05:46
Last Modified:	29 Dec 2011 05:46
URI:	http://cimfr.csircentral.net/id/eprint/534

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