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Issue 18, 2019
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A kinetically persistent isomer found for pentazole: a global potential energy surface survey

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Abstract

Among the N5R family, pentazoles (A1) with a 103-year-old research history remain the only class of kinetically persistent isomers. Aided by the first global isomeric survey and substitution study of N5H at the composite CBS-QB3 level, we predicted a new N5R isomer (C1) with kinetic stability close to pentazoles.

Graphical abstract: A kinetically persistent isomer found for pentazole: a global potential energy surface survey

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Publication details

The article was received on 04 Dec 2018, accepted on 10 Jan 2019 and first published on 10 Jan 2019


Article type: Communication
DOI: 10.1039/C8CC09626K
Citation: Chem. Commun., 2019,55, 2597-2600

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    A kinetically persistent isomer found for pentazole: a global potential energy surface survey

    X. Bo, H. Zheng, J. Xin and Y. Ding, Chem. Commun., 2019, 55, 2597
    DOI: 10.1039/C8CC09626K

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