Net reactivity index (Δω) |
| |
Authors: | Arindam Chakraborty Ranjita Das Santanab Giri Pratim Kumar Chattaraj |
| |
Affiliation: | Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur 721302, West Bengal, India |
| |
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 and the maximum electron affinity values do not belong to the same molecule in a diene–dienophile pair. Copyright © 2011 John Wiley & Sons, Ltd. |
| |
Keywords: | density functional theory Diels– Alder reaction electrophilicity |
|
|