首页 | 本学科首页   官方微博 | 高级检索  
     


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
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号