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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