Net reactivity index (ΔωR±)

Chakraborty, Arindam ; Das, Ranjita ; Giri, Santanab ; Chattaraj, Pratim Kumar (2011) Net reactivity index (ΔωR±) Journal of Physical Organic Chemistry, 24 (9). pp. 854-864. ISSN 0894-3230.

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/poc.185...

Related URL: http://dx.doi.org/10.1002/poc.1855

Abstract

A Hammett-type relationship has been obtained for a set of substituted benzoic acids; in terms of the net electrophilicity index. A new multiphilic descriptor; the net reactivity index (NRI) has been proposed. It can properly describe whether a Diels-Alder type reaction would follow a polar-stepwise pathway or a non-polar-concerted mechanism. It can also clearly delineate whether a reaction is of normal or inverse electron demand type; in case the minimum ionization potential; the maximum electron affinity values do not belong to the same molecule in a diene-dienophile pair.

Item Type:Article
Source:Copyright of this article belongs to John Wiley and Sons.
Keywords:Density Functional Theory; Diels-Alder Reaction; Electrophilicity
ID Code:84409
Deposited On:28 Feb 2012 03:48
Last Modified:28 Feb 2012 03:48

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