Giri, Santanab ; Chakraborty, Arindam ; Duley, Soma ; Merino, Gabriel ; Subramanian, Venkatesan ; Chattaraj, Pratim Kumar (2012) Analysis of the structure, bonding, aromaticity and existence of possible bond-stretch isomerism in trigonal anionic metal clusters, X¯3(X = Be,Mg,Ca) In: Conference Proceedings.
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Official URL: http://aip.scitation.org/doi/abs/10.1063/1.4771711
Related URL: http://dx.doi.org/10.1063/1.4771711
Abstract
A detailed study of the structure and bonding pattern of the trigonal alkaline earth, X¯3(X = Be,Mg,Ca) metal clusters at the B3LYP/6-311+G(d) level is carried out. The stability aspects of these clusters are correlated with their aromaticity criterion calculated in terms of NICS measures. Further stabilization of such anionic metal clusters upon complexation with suitable counter cations is predicted. The existence of the phenomenon of "bond stretch isomerism" among such anionic metal systems is also explored.
| Item Type: | Conference or Workshop Item (Paper) |
|---|---|
| ID Code: | 107221 |
| Deposited On: | 01 Dec 2017 12:33 |
| Last Modified: | 01 Dec 2017 12:33 |
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