Abstract: Using molecular and crystal modelling methods, the structural and thermochemical parameters of nitro derivatives of acetylene, 1,4-diethynylbenzene, and diacetylene were calculated. Testing was conducted using known X-ray structural data and combustion calorimetry results. It wasshown that the hypothetical dinitroacetylene should exist as a liquid or a low-melting solid under normal conditions. The resulting data sets allow us to evaluate their detonation and propulsion properties as additives to high-energy compounds.

Cite: Khakimov D.V. , Fershtat L.L.
Theoretical study of new energetic nitroacetylenes
Molecular Physics. 2026. Ne2672762. DOI: 10.1080/00268976.2026.2672762 WOS Scopus OpenAlex

Dates:

Submitted:	Feb 8, 2026
Accepted:	May 6, 2026
Published online:	May 22, 2026

Identifiers:

≡ Web of science:	WOS:001773219500001
≡ Scopus:	2-s2.0-105039800124
≡ OpenAlex:	W7162109141

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