Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N 5 production

Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N 5 production

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 su...

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2019-02, Vol.55 (18), p.2628-2631
Hauptverfasser: Ren, Guanghua, Liu, Runze, Zhou, Panwang, Zhang, Chaoyang, Liu, Jianyong, Han, Keli
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container_issue 18
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container_title Chemical communications (Cambridge, England)
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creator Ren, Guanghua
Liu, Runze
Zhou, Panwang
Zhang, Chaoyang
Liu, Jianyong
Han, Keli
description 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.
doi_str_mv 10.1039/c8cc10024a
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title Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N 5 production
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