Duley, Soma ; Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim K. (2010) A conceptual density functional study of structure, bonding, reactivity and the possibility of bond-stretch isomerism in some neutral sulfur clusters, Sn (n=3-8) Journal of Sulfur Chemistry, 31 (4). pp. 231-246. ISSN 1741-5993
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Official URL: http://www.tandfonline.com/doi/abs/10.1080/1741599...
Related URL: http://dx.doi.org/10.1080/17415993.2010.492475
Abstract
Geometries of different isomers of various neutral sulfur clusters, S n (n=3-8) are optimized at the B3LYP/6-311+G* level of theory. Their stability and aromaticity behavior are analyzed in terms of the conceptual density functional theory-based reactivity descriptors and the associated electronic structure principles. The nucleus-independent chemical shift lends additional support. Possibility of bond-stretch isomerism in these clusters is explored.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Taylor and Francis Group. |
| ID Code: | 71161 |
| Deposited On: | 24 Nov 2011 09:24 |
| Last Modified: | 24 Nov 2011 09:24 |
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