Screening for energetic compounds based on 1,3-dinitrohexahydropyrimidine skeleton and 5-various explosopheres: molecular design and computational study

In this paper, twelve 1,3-dinitrohexahydropyrimidine-based energetic compounds were designed by introducing various explosopheres into hexahydropyrimidine skeleton. Their geometric and electronic structures, heats of formation (HOFs), energetic performance, thermal stability and impact sensitivity w...

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Detalles Bibliográficos
Autores principales: Duan, Binghui, Liu, Ning, Lu, Xianming, Mo, Hongchang, Zhang, Qian, Liu, Yingzhe, Wang, Bozhou
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7589465/
https://www.ncbi.nlm.nih.gov/pubmed/33106564
http://dx.doi.org/10.1038/s41598-020-75281-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7589465/
https://www.ncbi.nlm.nih.gov/pubmed/33106564
http://dx.doi.org/10.1038/s41598-020-75281-5

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