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

Internet

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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