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A kinetically persistent isomer found for pentazole: a global potential energy surface survey
Xiao-Xu Bo1, Hai-Feng Zheng, Jing-Fan Xin
1Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China. yhdd@jlu.edu.cn.
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.
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