当前位置：
X-MOL 学术
›
J. Mol. Model.
›
论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Design and properties of N,N'-linked bis-1,2,4-triazoles compounds as promising energetic materials.
Journal of Molecular Modeling ( IF 2.2 ) Pub Date : 2020-05-11 , DOI: 10.1007/s00894-020-04371-y Fang Bao 1 , Shaohua Jin 1 , Yi Li 1 , Yuping Zhang 2 , Kun Chen 1 , Lijie Li 1
Journal of Molecular Modeling ( IF 2.2 ) Pub Date : 2020-05-11 , DOI: 10.1007/s00894-020-04371-y Fang Bao 1 , Shaohua Jin 1 , Yi Li 1 , Yuping Zhang 2 , Kun Chen 1 , Lijie Li 1
Affiliation
N,N’-linked bis-1,2,4-trizaoles compounds substituted with different groups such as -NH2, -NO2, -NHNO2, -OH and -CH(NO2)2 were designed and studied by density functional theory (DFT) at B3LYP/6-311+G(2df, 2p) level. The calculated results of heats of detonation, detonation velocities, detonation pressures, bond dissociation energy and impact sensitivity (h50) indicated that -NO2, -NHNO2 and -CH(NO2)2 groups play an important role in elevating the detonation performances of designed compounds, and -NO2 group play an important role in elevating the thermal stability of designed compounds, and the designed compounds with -NO2 and -NHNO2 groups were less sensitivity than that of -CH(NO2)2 group. The calculated detonation performances, thermal stability and impact sensitivity of designed compounds were compared with those of some classical explosives such as 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). The computed results show that 3,5,3’-trinitro-4,4’-bis-1,2,4-triazoles (B3) possess higher detonation performances and thermal stability than that of RDX, but more sensitivity than that of RDX; 3,5,3’,5’-tetradinitromethyl-4,4’-bis-1,2,4-triazoles (E4) possess higher detonation performances than that of RDX, but lower thermal stability and more sensitivity than that of RDX; 3,5,3’,5’-tetranitro-4,4’-bis-1,2,4-triazoles (B4) possess higher detonation performances and thermal stability than that of HMX, but more sensitivity than that of HMX; 3,5,3’,5’-tetranitramine-4,4’-bis-1,2,4-triazoles (C4) possess higher detonation performances than that of HMX, and similar sensitivity to HMX, but lower thermal stability than that of and HMX.
中文翻译：
N，N'-连接的双1,2,4-三唑化合物的设计和性能作为有前途的高能材料。
设计并研究了密度不同的N，N'-连接的双-1,2,4-三唑化合物取代的不同基团，如-NH 2，-NO 2，-NHNO 2，-OH和-CH（NO 2）2 B3LYP / 6-311 + G（2df，2p）级别的功能理论（DFT）。爆轰热，爆轰速度，爆轰压力，键解离能和冲击敏感度（h 50）的计算结果表明-NO 2，-NHNO 2和-CH（NO 2）2基团在提高爆轰中起重要作用设计化合物的性能和-NO 2基团在提高设计化合物的热稳定性方面起着重要作用，带有-NO 2和-NHNO 2基团的设计化合物的敏感性低于-CH（NO 2）2的敏感性组。将设计化合物的计算爆轰性能，热稳定性和冲击敏感性与一些经典炸药如1,3,5-三硝基-1,3,5-三嗪烷（RDX）和1,3,5,7-四硝基-1,3,5,7-四唑烷（HMX）。计算结果表明，3,5,3'-三硝基-4,4'-双-1,2,4-三唑（B3）的爆轰性能和热稳定性均比RDX高，但灵敏度比RDX高。 ; 3,5,3'，5'-四二硝基甲基-4,4'-双-1,2,4-三唑（E4）具有比RDX更高的爆震性能，但比RDX更低的热稳定性和更高的灵敏度；3,5,3'，5'-四硝基-4,4'-双-1,2,4-三唑（B4）比HMX具有更高的爆震性能和热稳定性，但比HMX具有更高的灵敏度；3,5,3'，5'-四硝胺-4,4'-bis-1,2，
更新日期：2020-05-11
中文翻译：
N，N'-连接的双1,2,4-三唑化合物的设计和性能作为有前途的高能材料。
设计并研究了密度不同的N，N'-连接的双-1,2,4-三唑化合物取代的不同基团，如-NH 2，-NO 2，-NHNO 2，-OH和-CH（NO 2）2 B3LYP / 6-311 + G（2df，2p）级别的功能理论（DFT）。爆轰热，爆轰速度，爆轰压力，键解离能和冲击敏感度（h 50）的计算结果表明-NO 2，-NHNO 2和-CH（NO 2）2基团在提高爆轰中起重要作用设计化合物的性能和-NO 2基团在提高设计化合物的热稳定性方面起着重要作用，带有-NO 2和-NHNO 2基团的设计化合物的敏感性低于-CH（NO 2）2的敏感性组。将设计化合物的计算爆轰性能，热稳定性和冲击敏感性与一些经典炸药如1,3,5-三硝基-1,3,5-三嗪烷（RDX）和1,3,5,7-四硝基-1,3,5,7-四唑烷（HMX）。计算结果表明，3,5,3'-三硝基-4,4'-双-1,2,4-三唑（B3）的爆轰性能和热稳定性均比RDX高，但灵敏度比RDX高。 ; 3,5,3'，5'-四二硝基甲基-4,4'-双-1,2,4-三唑（E4）具有比RDX更高的爆震性能，但比RDX更低的热稳定性和更高的灵敏度；3,5,3'，5'-四硝基-4,4'-双-1,2,4-三唑（B4）比HMX具有更高的爆震性能和热稳定性，但比HMX具有更高的灵敏度；3,5,3'，5'-四硝胺-4,4'-bis-1,2，
京公网安备 11010802027423号