Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim Kumar (2010) Trapping of noble gases (He-Kr) by the aromatic H3+ and Li3+ species: a conceptual DFT approach New Journal of Chemistry, 34 (46). pp. 1936-1945. ISSN 1144-0546
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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2010...
Related URL: http://dx.doi.org/10.1039/C0NJ00040J
Abstract
The stability, reactivity and aromaticity of clusters of various noble gas atoms trapped in aromatic H3+ and Li3+ rings are studied at the B3LYP/6-311+G(d) and MP2/6-311+G(d) levels of theory. Electrophilicity, a gain in energy and nucleus-independent chemical shift values lend additional insights into the overall behavior of these clusters.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| ID Code: | 71160 |
| Deposited On: | 24 Nov 2011 09:24 |
| Last Modified: | 24 Nov 2011 09:24 |
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