Giri, Santanab ; Roy, Debesh Ranjan ; Duley, Soma ; Chakraborty, Arindam ; Parthasarathi, Ramakrishnan ; Elango, Munusamy ; Vijayaraj, Ramadoss ; Subramanian, Venkatesan ; Islas, Rafael ; Merino, Gabriel ; Chattaraj, Pratim Kumar (2010) Bonding, aromaticity, and structure of trigonal dianion metal clusters Journal of Computational Chemistry, 31 (9). pp. 1815-1821. ISSN 0192-8651
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.214...
Related URL: http://dx.doi.org/10.1002/jcc.21452
Abstract
Various isomers of the trigonal dianion metal clusters, X2-3, X = Be, Mg, Ca, and their mono- and disodium complexes are optimized at the B3LYP/6-311+G(d) level. Different conceptual density functional theory based reactivity descriptors as well as the induced magnetic field values are calculated to understand the stability and aromaticity of these systems. Possibility of bond stretch isomerism is explored. Genetic algorithm results lend additional insights into the structures of these isomers.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| Keywords: | Metal Clusters; Aromaticity; Conceptual DFT; Induced Magnetic Field |
| ID Code: | 6222 |
| Deposited On: | 20 Oct 2010 11:32 |
| Last Modified: | 07 Feb 2011 04:19 |
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