Kulkarni, Bhakti S. ; Tanwar, Akhilesh ; Pal, Sourav (2007) Reactivity descriptors and electron density analysis for ligand chemistry: a case study of 2,2'-bipyridine and its analogues Journal of Chemical Sciences, 119 (5). pp. 489-499. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/chemsci/Pdf-Sep2007/489.pdf
Related URL: http://dx.doi.org/10.1007/s12039-007-0062-0
Abstract
In this paper, we study the reactivity of diimines like 2,2'-bipyridine and its analogues using reactivity descriptors. We discuss evaluation of local descriptors using relaxed as well as frozen approximation and characterize the σ/π acceptance/donor characteristics of the above ligands. The intermolecular reactivity sequence for the same systems is examined by the global and local philicity index. In addition, electron density analysis has been carried out to highlight the possible strengths of interaction of the bipyridine and its analogues with metal ions.
Item Type: | Article |
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Source: | Copyright of this article belongs to Indian Academy of Sciences. |
Keywords: | 2, 2'-bipyridine; Reactivity Descriptors; DFT |
ID Code: | 25932 |
Deposited On: | 04 Dec 2010 10:58 |
Last Modified: | 17 May 2016 09:19 |
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