Thermodynamic and quantum chemical investigation of the monocarboxylated fullerene C60CHCOOH

Nikolaev, D. N.; Podolsky, Nikita E.; Lelet, Maxim I.; Iamalova, Nailia R.; Shemchuk, Olga S.; Ageev, Sergei V.; Petrov, Andrey V.; Semenov, Konstantin N.; Чарыков, Н. А.; Piotrovskiy, Levon B.; Murin, I. V.

doi:10.1016/j.jct.2019.105898

Cited by 8 publications

(1 citation statement)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Standard molar heat capacity, standard molar entropy and standard molar enthalpy can provide effective information on the thermodynamics of energetic compounds [23–25]. The standard molar heat capacity, standard molar entropy and standard molar enthalpy change trends of some representative compounds in the temperature range of 200–800 K were investigated.…”

Section: Resultsmentioning

confidence: 99%

Computational design and screening of promising energetic materials: The coplanar family of novel heterocycle‐based explosives

Jiang

Zeng

et al. 2021

Int J of Quantum Chemistry

View full text Add to dashboard Cite

A series of coplanar compounds based on triazine ring and triazole ring are proposed for the design of new energetic materials. The molecular structure, electronic structure, stability and detonation properties of these 40 compounds have been calculated by the density functional theory method. With the participation of hydroxyl, amino and nitro groups, these nitrogen‐rich fused ring compounds have the characteristics of aromaticity and hydrogen bonding. At the same time, the standard molar heat capacity, standard molar entropy and standard molar enthalpy change trends of some representative compounds in the temperature range of 200–800 K were calculated. The detonation performance, stability and density of these coplanar compounds were compared. There are 25 compounds with high density (ρ = 1.80–1.94 g·cm−3), of which A3‐2 exhibits excellent detonation performance (ρ = 1.93 g·cm−3, D = 8.86 km·s−1, P = 36.27 GPa), it is a potential candidate for high energy density materials. These research results provide a theoretical basis for the future design and screening of new energetic materials.

show abstract

Section: Resultsmentioning

confidence: 99%