Balanarayan, P. ; Kavathekar, Ritwik ; Gadre, Shridhar Ramchandra (2007) Electrostatic potential topography for exploring electronic reorganizations in 1,3 dipolar cycloadditions Journal of Physical Chemistry A, 111 (14). pp. 2733-2738. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp067247o
Related URL: http://dx.doi.org/10.1021/jp067247o
Abstract
Topographical analysis of the molecular electrostatic potential (MESP) along a reaction path is employed for bringing out sequential electronic reorganizations for 1,3-dipolar cycloadditions of ethyne to fulminic acid as well as diazomethane. A simple and consistent set of rules for portraying electronic mechanisms of chemical reactions using the MESP topography is applied for this purpose. The MESP topography at each point on the concerted reaction path is associated with a classical electronic structure yielding a clear picture of the electronic reorganization along the reaction path.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 10568 |
| Deposited On: | 04 Nov 2010 05:06 |
| Last Modified: | 11 Feb 2011 06:24 |
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