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Initial Thermal Decomposition Mechanism of (NH(2))(2)C=C(NO(2))(ONO) Revealed by Double-Hybrid Density Functional Calculations

[Image: see text] This work employs double-hybrid density functionals to re-examine the CO–NO bond dissociation mechanism of nitrite isomer of 1,1-diamino-2,2-dinitro-ethylene (DADNE) into (NH(2))(2)C=C(NO(2))O and nitric monoxide (NO). The calculated results confirm that an activated barrier is pre...

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Detalles Bibliográficos
Autores principales:	Guan, Yulei, Zhu, Xingzhen, Gao, Yanyan, Ma, Haixia, Song, Jirong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8210442/ https://www.ncbi.nlm.nih.gov/pubmed/34151108 http://dx.doi.org/10.1021/acsomega.1c01616

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