Datta, Ayan ; John, Neena S. ; Kulkarni, G. U. ; Pati, Swapan K. (2005) Aromaticity in stable tiara nickel thiolates: computational and structural analysis The Journal of Physical Chemistry A, 109 (51). pp. 11647-11649. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp055344w
Related URL: http://dx.doi.org/10.1021/jp055344w
Abstract
Quantum chemical calculations as well as crystallographic analyses show that the Nin rings in the tiara Ni thiolates, [NiS2]n and [Ni(SR)2]n (n = 3-6), have highly symmetric polygonal structures. We find that such structural features primarily arise from the effective delocalization of the d-orbital electrons across the Nin rings leading to bond length equalization and thereby aromaticity. We introduce the d-orbital aromaticity for the first time to explain the experimentally observed polygonal structures of these cyclic metal rings bridged by thiol linkages.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 60812 |
| Deposited On: | 12 Sep 2011 07:07 |
| Last Modified: | 12 Sep 2011 07:07 |
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