Molecular Design and Explosive Properties of N8 Isomers as Potential High Energy Density Materials
WANG Xiao-lin1, GAO Yuan2, JIANG Wei1, ZHAO Xiao-lei3
1. School of Chemistry, Beijing Institute of Technology, Beijing 100081, China; 2. Beijing Vocational College of Agriculture, Beijing 102442, China; 3. School of Physics and Chemistry, Henan Polytechnic University, Jiaozuo 454000, China.
WANG Xiao-lin, GAO Yuan, JIANG Wei, ZHAO Xiao-lei. Molecular Design and Explosive Properties of N8 Isomers as Potential High Energy Density Materials[J]. Journal of Northeastern University Natural Science, 2016, 37(6): 824-827.
[1]Curtius T,Radenhausen R.Zur kenntniss der stickstoffwasserstoffsure[J].Journal für Praktische Chemie,1891,43(1):207-208. [2]Christe K O,Wilson W W,Sheehy J A,et al.N+5:a novel homoleptic polynitrogen ion as a high energy density material[J].Angewandte Chemie International Edition,1999,38(13/14):2004-2009. [3]Vij A,Pavlovich J G,Wilson W W,et al.Experimental detection of the pentaazacyclopentadienide (pentazolate) anion,cyclo-N-5[J].Angewandte Chemie International Edition,2002,41(16):3051-3054. [4]Cacace F,De Petris G,Troiani A.Experimental detection of tetranitrogen[J].Science,2002,295(5554):480-481. [5]Lauderdale W J,Stanton J F,Bartlett R J.Stability and energetics of metastable molecules:tetraazatetrahedrane (N4),hexaazabenzene (N6),and octaazacubane (N8)[J].The Journal of Physical Chemistry,1992,96(3):1173-1178. [6]Chung G,Schmidt M W,Gordon M S.An ab initio study of potential energy surfaces for N8 isomers[J].The Journal of Physical Chemistry A,2000,104(23):5647-5650. [7]Hirshberg B,Gerber R B,Krylov A I.Calculations predict a stable molecular crystal of N8[J].Nature Chemistry,2014,6(1):52-56. [8]Wang L J,Li S,Li Q S.Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters[J].Journal of Computational Chemistry,2001,22(13):1334-1339. [9]Li Y C,Qi C,Li S H,et al.1,1’-Azobis-1,2,3-triazole:a high-nitrogen compound with stable N8 structure and photochromism[J].Journal of the American Chemical Society,2010,132(35):12172-12173. [10]牛晓庆,张建国,王颖,等.叠氮唑类高氮含能化合物的理论研究[J].化学学报,2011,69(6):610-616.(Niu Xiao-qing,Zhang Jian-guo,Wang Ying,et al.Theoretical studies of azide-azole nitrogen-rich energetic compounds[J].Acta Chimica Sinica,2011,69(6):610-616.) [11]Frisch M J,Trucks G W,Schlegel H B,et al.Gaussian 09,revision A.02[M].Wallingford: Gaussian Inc,2009. [12]Curtiss L A,Raghavachari K,Redfern P C,et al.Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation[J].Journal of Chemical Physics,1997,106(3):1063-1079. [13]Curtiss L A,Redfern P C,Smith B J,et al.Gaussian-2 (G2) theory:reduced basis set requirements[J].Journal of Chemical Physics,1996,104(13):5148-5152. [14]国迂贤,张厚生.炸药爆轰性质计算的氮当量公式及修正氮当量公式:炸药爆速的计算[J].爆炸与冲击,1983,3(3):56-66.(Guo Yu-xian,Zhang Hou-sheng.Nitrogen equivalent (NE) and modified nitrogen equivalent (MNE) equations for predicting detonation parameters of explosives:prediction of detonation velocity of explosives[J].Explosion and Shock Waves,1983,3(3):56-66.) [15]张厚生.用氮当量公式及修正氮当量公式计算炸药爆轰压力[J].爆炸与冲击,1984,4(2):79-82.(Zhang Hou-sheng.Prediction of detonation pressures of explosives by nitrogen equivalent (NE) and modified nitrogen equivalent (MNE) equations[J].Explosion and Shock Waves,1984,4(2):79-82.) [16]Wang R H,Xu H Y,Guo Y,et al.Bis [3-(5-nitroimino-1,2,4-triazolate)]-based energetic salts:synthesis and promising properties of a new family of high-density insensitive materials[J].Journal of the American Chemical Society,2010,132(34):11904-11905.