Author:
Sharma Pratibha,Kumar Ashok,Sahu Vinita,Singh Jitendra
Abstract
This work deals with the molecular orbital calculation studies performed on different diazadienes to assess their reactivity pattern. The interaction of these diazadienes with various electron-poor and electron-rich dienophiles leads to the formation of diazines and tetrazines as the cycloadducts. The results from frontier orbital interactions were used to rationalize the reactivity and predictability of NDAC and IEDDAC reaction pathways. Correlation studies were also performed to predict reactivity sequence using a number of electronic descriptors, such as electrophilicity index (ω), chemical potential (µ), electronic charge ΔNmax, and chemical hardness η. Moreover, these studies exhibit good compatibility with experimental observations.Key words: AM1, MNDO, PM3, diazadienes, tetrazines, electrophilicity index, chemical potential.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
1 articles.
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1. Addition Reactions: Cycloaddition;Organic Reaction Mechanisms · 2008;2011-08-05