Polynitrobenzene Derivatives, Containing -CF3, -OCF3, and -O(CF2)nO- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study DOI Creative Commons
Jelena Tamulienė, Jonas Šarlauskas

Energies, Год журнала: 2024, Номер 17(23), С. 6126 - 6126

Опубликована: Дек. 5, 2024

We performed a theoretical investigation of the fluorinated compounds’ morphology and stability. The research was conducted using widely adopted DFT approach, specifically B3LYP method cc-pVTZ basis set, aiming to design high-energy materials that exhibit low sensitivity, toxicity, instability, reduced proneness decomposition or degradation over short period. In paper, we presented results for compounds whose total energy is lowest. Their thermal chemical stability evaluated based on indicators such as cohesion, hardness, softness. oxygen–fluorine balance assessed determine sensitivity these advanced materials. density, detonation pressure, velocity selected conformers were theoretically obtained reveal influence -CF3, -OCF3, cyclic -O(CF2)nO- fragments energetic properties nitroaromatics well their resistance shock stimuli. enable prediction achieve favorable between power Based achieved, put forward CF3N2, OCF3N2, C2F6N2, 1CF2N2/O2CF2N2, 2CF4N2/O2C2F4N2 practical usage because possess greater compared tetryl better explosive than TNT.

Язык: Английский

Sulfone as traceless activating group: divergent synthesis of α-fluoroamides with C–F quaternary stereocenters DOI Creative Commons

Jieqing Wu,

Liying Fu,

Renyi Diao

и другие.

Green Synthesis and Catalysis, Год журнала: 2024, Номер unknown

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

0
Oxy-difluoroallylation of Ynamides by Nickel-Catalyzed Tandem Alkoxylation/Claisen Rearrangement DOI

Haotian Gao,

Tiebo Xiao,

Yubo Jiang

и другие.

Organic Letters, Год журнала: 2024, Номер 26(41), С. 8832 - 8836

Опубликована: Окт. 9, 2024

A nickel-catalyzed tandem alkoxylation/claisen rearrangement strategy for the oxy-difluoroallylation of ynamides has been developed. In this reaction, 3,3-difluoroallyl alcohol was used as a fluorine-containing building block to construct C–CF2 bond first time. This approach is recognized its robust tolerance functional groups, impressive yields, and excellent atomic efficiency, all achieved under mild reaction conditions. series β,β-difluoromethyleneamide derivatives were efficiently obtained through simple operations, their practicality confirmed gram-scale synthesis product derivatization.

Язык: Английский

Процитировано

0
Polynitrobenzene Derivatives, Containing -CF3, -OCF3, and -O(CF2)nO- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study DOI Creative Commons
Jelena Tamulienė, Jonas Šarlauskas

Energies, Год журнала: 2024, Номер 17(23), С. 6126 - 6126

Опубликована: Дек. 5, 2024

We performed a theoretical investigation of the fluorinated compounds’ morphology and stability. The research was conducted using widely adopted DFT approach, specifically B3LYP method cc-pVTZ basis set, aiming to design high-energy materials that exhibit low sensitivity, toxicity, instability, reduced proneness decomposition or degradation over short period. In paper, we presented results for compounds whose total energy is lowest. Their thermal chemical stability evaluated based on indicators such as cohesion, hardness, softness. oxygen–fluorine balance assessed determine sensitivity these advanced materials. density, detonation pressure, velocity selected conformers were theoretically obtained reveal influence -CF3, -OCF3, cyclic -O(CF2)nO- fragments energetic properties nitroaromatics well their resistance shock stimuli. enable prediction achieve favorable between power Based achieved, put forward CF3N2, OCF3N2, C2F6N2, 1CF2N2/O2CF2N2, 2CF4N2/O2C2F4N2 practical usage because possess greater compared tetryl better explosive than TNT.

Язык: Английский

Процитировано

0