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Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N5 production

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Abstract

A thorough theoretical exploration of the formation mechanism of arylpentazole (cyclo-N5), the key precursor of cyclo-N5, has been performed. Three arylpentazene conformers were found as intermediates, and one is crucial for cyclo-N5 production. By scrutinizing the complete reaction pathways and substituent effects, we propose a potential solution to the enhancement of cyclo-N5 yield.

Graphical abstract: Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N5 production

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Publication details

The article was received on 19 Dec 2018, accepted on 31 Jan 2019 and first published on 31 Jan 2019


Article type: Communication
DOI: 10.1039/C8CC10024A
Citation: Chem. Commun., 2019, Advance Article

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    Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N5 production

    G. Ren, R. Liu, P. Zhou, C. Zhang, J. Liu and K. Han, Chem. Commun., 2019, Advance Article , DOI: 10.1039/C8CC10024A

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