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Kinetically persistent isomer found for pentazole: Global potential energy surface survey

Abstract

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

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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, Accepted Manuscript
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    Kinetically persistent isomer found for pentazole: Global potential energy surface survey

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

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