Chakraborty, Arindam ; Giri, Santanab ; Duley, Soma ; Anoop, Anakuthil ; Bultinck, Patrick ; Chattaraj, Pratim K. (2011) Aromaticity in all-metal annular systems: the counter-ion effect PCCP: Physical Chemistry Chemical Physics, 13 (33). pp. 14865-14878. ISSN 1463-9076
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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2011...
Related URL: http://dx.doi.org/10.1039/C1CP21430F
Abstract
The effect of counterions on the bonding, stability and aromaticity of trigonal dianion metal clusters has been analyzed through the behavior of various conceptual density functional theory based reactivity descriptors and the nucleus independent chemical shift calculated at different levels of theory, comprising one-determinant approaches and beyond (QCISD, CASSCF(8,8) and NEVPT2), for a proper benchmarking. Although several important insights into the counter-ion effects are obtained, much needs to be done in order to have a transparent idea therein.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| ID Code: | 71157 |
| Deposited On: | 24 Nov 2011 09:25 |
| Last Modified: | 24 Nov 2011 09:25 |
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