Journal of Computational Biology and Bioinformatics Research
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Article Number - 5C5BCDD8468


Vol.1(1), pp. 1-10 , November 2009

ISSN: 2141-2227



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: anapspsmo@yahoo.co.in






 Accepted: 02 October 2009  Published: 30 November 2009

Copyright © 2009 Author(s) retain the copyright of this article.
This article is published under the terms of the Creative Commons Attribution License 4.0


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.


APA (2009). Chloride anation reaction of aqua (diethylenetriamine) platinum (II): Density functional studies. Journal of Computational Biology and Bioinformatics Research, 1(1), 1-10.
Chicago Partha Sarathi Sengupta, Snehasis Banerjee and Ashish  Kumar Ghosh. "Chloride anation reaction of aqua (diethylenetriamine) platinum (II): Density functional studies." Journal of Computational Biology and Bioinformatics Research 1, no. 1 (2009): 1-10.
MLA Partha Sarathi Sengupta, Snehasis Banerjee and Ashish  Kumar Ghosh. "Chloride anation reaction of aqua (diethylenetriamine) platinum (II): Density functional studies." Journal of Computational Biology and Bioinformatics Research 1.1 (2009): 1-10.
   
DOI
URL http://academicjournals.org/journal/JCBBR/article-abstract/5C5BCDD8468

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