典型文献
Molecular Design and Property Prediction of High Density 4-Nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate Derivatives as the Potential High Energy Explosives
文献摘要：
To search for potential energetic materials with large energy density and acceptable thermodyna-mics and kinetics stability,twelve derivatives of 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate (named A～L) are designed and analyzed by using density functional theory (DFT) calculations at the B3LYP/6-311G**level of theory.The molecular heats of formation (HOF),electronic structures,impact sensitivity (H50),oxygen balance (OB) and density (ρ) are investigated by isodesmic reaction method and physicochemical formulas.Furthermore,the detonation velocity (D) and detonation pressure (P) are calculated to study the detonation performance by Kamlet-Jacobs (K-J) equation.These results show that new molecule J (H50 =36.9 cm,ρ =1.90 g/cm3,Q =1912.46 cal/g,P =37.82 GPa,D =9.22 km/s,OB =0.00),compound A (H50 =27.9 cm,ρ =1.93 g/cm3,Q =1612.93 cal/g,P =38.90 GPa,D =9.19 krn/s) and compound H (H50=37.3 cm,ρ =1.97 g/cm3,Q =1505.06 cal/g,P =37.20 GPa,D =9.01 km/s) present promising effects that are far better RDX and HMX as the high energy density materials.Our calculations can provide useful information for the molecular synthesis of novel high energy density materials.
文献关键词：
中图分类号：
作者姓名：
YANG Jing;PANG Yu;LI Min-Xian;YANG Ge-Fei;JIA Jing-Xian;MENG Xiang-Jun;LIU Li-Hua;YANG Xiao-Chun;GAO Xiao-Zhen
作者机构：
Department of Chemistry,Tangshan Normal College,Tangshan 063000,China;School of Chemical Engineering and Light Industry,Guangdong University of Technology,Guangzhou 510006,China;Yangquan Municipal Key Laboratory of Quantum Manipulation,Shanxi Institute of Technology,Yangquan 045000,China
文献出处：
引用格式：
[1]YANG Jing;PANG Yu;LI Min-Xian;YANG Ge-Fei;JIA Jing-Xian;MENG Xiang-Jun;LIU Li-Hua;YANG Xiao-Chun;GAO Xiao-Zhen-.Molecular Design and Property Prediction of High Density 4-Nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate Derivatives as the Potential High Energy Explosives)[J].结构化学,2022(02):123-131
A类：
triazolate,Explosives,thermodyna,isodesmic,krn
B类：
Molecular,Design,Property,Prediction,High,Density,Nitro,nitro,yl,2H,Derivatives,Potential,Energy,To,search,potential,energetic,materials,large,energy,density,acceptable,mics,kinetics,stability,twelve,derivatives,named,are,designed,analyzed,by,using,functional,theory,DFT,calculations,B3LYP,311G,level,molecular,heats,HOF,electronic,structures,impact,sensitivity,H50,oxygen,balance,OB,investigated,reaction,method,physicochemical,formulas,Furthermore,detonation,velocity,pressure,calculated,study,performance,Kamlet,Jacobs,equation,These,results,show,that,new,molecule,cm3,GPa,compound,present,promising,effects,far,better,RDX,HMX,high,Our,can,provide,useful,information,synthesis,novel
AB值：
0.574889
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