Frontier orbital interactions in the hetero Diels–Alder cycloaddition of diazadienes

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. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Addition Reactions: Cycloaddition;Organic Reaction Mechanisms · 2008;2011-08-05

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