Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography

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Title:	Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography
Authors:	Sayyed, F B Suresh, C H Gadre, S R
Keywords:	Resonance Quantitative assessment Benzenes
Issue Date:	2010
Publisher:	American Chemical Society
Citation:	Journal of Physical Chemistry A 114(46):12330-12333;25 Nov 2010
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 (V(min)) 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 (similar to 55%) overrides the TS effect.
URI:	http://ir.niist.res.in:8080/jspui/handle/123456789/1210
ISSN:	1089-5639
Appears in Collections:	2010

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