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Theoretical study of a series of 4,4′-azo-1H-1,2,4-triazol-5-one based nitrogen-rich salts as potential energetic compounds

Density function theory has been employed to systemically study 4,4′-azo-1H-1,2,4-triazol-5-one (ZTO) and its six nitrogen-rich salts at two different calculated levels (B3LYP/6-31G(d,p) and B3PW91/6-31G(d,p)). Their optimized geometries, electronic structures and molecular electrostatic potentials...

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Detalles Bibliográficos
Autores principales:	Cao, Wenli, Ding, Zimei, Hang, Xiaojing, Xu, Kangzhen, Song, Jirong, Huang, Jie, Guo, Jiajia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9081749/ https://www.ncbi.nlm.nih.gov/pubmed/35540290 http://dx.doi.org/10.1039/c7ra13424j

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