Duley, S. ; Giri, S. ; Chakraborty, A. ; Chattaraj, P. K. (2009) Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters Journal of Chemical Sciences, 121 (5). pp. 849-858. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/chemsci/Pdf-Sep2009/849.pdf
Related URL: http://dx.doi.org/10.1007/s12039-009-0100-1
Abstract
Several sandwich-like metal clusters have been studied at the B3LYP/6-311 + G* level of theory. Bonding and reactivity have been analysed through various geometrical parameters and conceptual density functional theory based global reactivity descriptors. Aromaticity patterns have been understood in terms of the associated nucleus independent chemical shift values. Possibility of bond-stretch isomerism in some doped clusters is explored. Preferable sites for electrophilic and nucleophilic attacks have been identified using different local reactivity descriptors.
Item Type: | Article |
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Source: | Copyright of this article belongs to Indian Academy of Sciences. |
Keywords: | Conceptual DFT; Aromaticity; Metal Clusters; Sandwich Complexes |
ID Code: | 71166 |
Deposited On: | 24 Nov 2011 09:24 |
Last Modified: | 18 May 2016 17:00 |
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