Sayyed, Fareed Bhasha ; Suresh, Cherumuttathu H. ; Gadre, Shridhar R. (2010) Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography The Journal of Physical Chemistry A, 114 (46). pp. 12330-12333. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp107689z
Related URL: http://dx.doi.org/10.1021/jp107689z
Abstract
Through-bond (TB) and through-space (TS) substituent effects in substituted alkyl, alkenyl, and alkynyl arenes are quantified separately using molecular electrostatic potential (MESP) topographical analysis. The deepest MESP point over the aromatic ring (Vmin) is considered as a probe for monitoring these effects for a variety of substituents. In the case of substituted alkyl chains, the TS effect (79.6%) clearly dominates the TB effect, whereas in the unsaturated analogues the TB effect (~55%) overrides the TS effect.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 86959 |
| Deposited On: | 14 Mar 2012 08:05 |
| Last Modified: | 14 Mar 2012 08:05 |
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