Effect of Aluminum on FOX-7 Structure
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摘要
The effect of aluminum on FO X-7 structure was considered. Density functional approach at the level of unrestricted B3 LYP/6-311++G(d,p) level was adopted. The model considered 1-4 aluminum atoms per FOX-7 molecule.The results show that the molecular geometries as well as many molecular orbital characteristics of FO X-7 molecule are subjected multiplicity of the composites, FOX-7 +nAl(n=1-4). In the case of n=1-2, some conformational changes occur.In the presence of three aluminum atoms, the quartet state of the composite is stable but in the doublet state, one of the N-O bonds ruptures. As for the n=4 case the singlet and triplet states are stable but in the quintet state one of the N-O bonds cleaves. As the number of aluminum atoms increases, the HO MO-LUMO energy gap decreases generally.
The effect of aluminum on FOX-7 structure was considered. Density functional approach at the level of unrestricted B3 LYP/6-311++G(d,p) level was adopted. The model considered 1-4 aluminum atoms per FOX-7 molecule.The results showthat the molecular geometries as well as many molecular orbital characteristics of FO X-7 molecule are subjected multiplicity of the composites, FOX-7+nAl(n=1-4). In the case of n=1-2, some conformational changes occur.In the presence of three aluminum atoms, the quartet state of the composite is stable but in the doublet state, one of the N-O bonds ruptures. As for the n=4 case the singlet and triplet states are stable but in the quintet state one of the N-O bonds cleaves. As the number of aluminum atoms increases, the HOMO-LUMO energy gap decreases generally.
The effect of aluminum on FOX-7 structure was considered. Density functional approach at the level of unrestricted B3 LYP/6-311++G(d,p) level was adopted. The model considered 1-4 aluminum atoms per FOX-7 molecule.The results showthat the molecular geometries as well as many molecular orbital characteristics of FO X-7 molecule are subjected multiplicity of the composites, FOX-7+nAl(n=1-4). In the case of n=1-2, some conformational changes occur.In the presence of three aluminum atoms, the quartet state of the composite is stable but in the doublet state, one of the N-O bonds ruptures. As for the n=4 case the singlet and triplet states are stable but in the quintet state one of the N-O bonds cleaves. As the number of aluminum atoms increases, the HOMO-LUMO energy gap decreases generally.
引文
[1]Agrawal J P.High energy materials[M].Weinheim:Wiley-VC H,2010.
[2]Politzer P,Murray J S.Energetic Materials,Part 1[M].Amsterdam:Elsevier,2003.
[3]Lochert I J.FOX-7-A newinsensitive explosive FOX-7,AR-012-065[R].Victoria:DST O Aeronautical and Maritime R esearch Laboratory,2001.
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[6]Latypov N V,Langlet A,Wellmar U.Newchemical compound suitable for use as an explosive,intermediate and method for preparing the compound:W O,99/03818[P].1999.
[7]Ostmark H,Bergman H,Bemm U,et al.2,2-Dinitroethene-1,1-diamine(FO X-7)-properties,analysis and scale-up[C]∥32ndInternational Annual C onference of IC T on Energetic Materials-Ignition,C ombustion and Detonation.Karlsruhe:IC T,2001.
[8]Ostmark H,Langlet A,Bergman H,et al.FOX-7-A newexplosive with lowsensitivity and high performance[C]∥The 11thInternational Detonation Symposium.C olorado:[s.n.],1998.
[9]Bergman H,Ostmark H,Pettersson A,et al.Some initial properties and thermal stability of FO X-7[C]∥Insensitive Munitions and Energetic Materials Symposium(NDIA).Florida:[s.n.],1999.
[10]Trzciński W A,Belaada A.1,1-Diamino-2,2-dinitroethene(DADN E,FO X-7)-properties and formulations(a review)[J].C entral European Journal of Energetic Materials,2016,13(2):527-544.
[11]Janzon B,Bergman H,Eldsater C,et al.FOX-7-Anovel,high performance,lowvulnerability high explosive for warhead applications[C]∥20thInternational Symposium Ballistics.O rlando:[s.n.],2002:23-27.
[12]Matyushin Y N,Afanas’ev G T,Lebedev V P,et al.T AT B and FO X-7:T hermochemistry,performance,detonability,sensitivity[C]∥34thInternational Annual C onference of IC T.Karlsruhe:IC T,2003:24-27.
[13]Bellamy A J,Latypov N V,Goede P.Studies on the nitration of newpotential precursors for FO X-7[C]∥7thN ewT rends R es Energetic Materials Proceeding Seminar.Pardubice:[s.n.],2004:20-22.
[14]Cudzio S,Chyek Z,Diduszko R.Crystallization and characterization of 1,1-diamino-2,2-dinitroethene(DADNE)[C]∥36thInternational Annual C onference of IC T.Karlsruhe:IC T,2005.
[15]Trzciński W A,Cudzio S,Chyek Z,et al.Investigation of sensitivity and detonation properties of FO X-7[C]∥37thInternational Annual C onference of IC T.Karlsruhe:IC T,2006.
[16]Anniyappan M,Talawar MB,Gore G M,et al.Synthesis,characterization and thermolysis of 1,1-diamino-2,2-dinitroethylene(FO X-7)and its salts[J].Journal of Haz ardous Materials,2006,B137:812-819.
[17]Trzciński W A,Cudzio S,Chyek Z,et al.Detonation properties of 1,1-diamino-2,2-dinitroethene(DADN E)[J].Journal of Hazardous Materials,2008,157:605-612.
[18]Mishra V S,Vadali S R,Garg R K,et al.Studies on FO X-7 based melt cast high explosive formulations[J].C entral European Journal of Energetic Materials,2013,10(4):569-580.
[19]Latypov N V,Johansson M,Holmgren E,et al.On the synthesis of 1,1-diamino-2,2-dinitroethene(FO X-7)by nitration of 4,6-dihydroxy-2-methylpyrimidine[J].O rganic Process Research&Development,2007,11(1):56-59.
[20]Zhang Y,Sun Q,Xu K,et al.Reviewon the reactivity of 1,1-diamino-2,2-dinitroethylene(FO X-7)[J].Propellants,Explosives,Pyrotechnics,2016,41:35-52.
[21]Baum K,Nguyen N V,Gilardi R,et al.Nitration of 1,1-diamino-2,2-dinitroethylenes[J].Journal of O rganic C hemistry,1992,57:3026-3030.
[22]Klap9tke T M.Chemistry of high-energy materials[M].Berlin:De Gruyter,2011.
[23]Evers J,Klap9tke T M,Mayer F,et al.α-andγ-FOX-7polymorphs of a high energy density material,studied by X-ray single crystal and powder investigations in the temperature range from 200 to 423K[J].Inorganic C hemistry,2006,45:4996-5007.
[24]Crawford MJ,Evers J,G9bel M,et al.γ-FOX-7:Structure of a high energy density material immediately prior to decomposition[J].Propellants,Explosives,Pyrotechnics,2007,32:478-495.
[25]Gindulyt3 A,Massa L,Huang L,et al.Proposed mechanism of 1,1-diamino-dinitroethylene decomposition:a density functional theory study[J].Journal of Physical C hemistry,1999,103:11045-11051.
[26]Dreger Z A,Stash A I,Yu Z G,Chen Y S,Tao Y,Gupta Y M.High-pressure crystal structures of an insensitive energetic crystal:1,1-diamino-2,2-dinitroethene[J].Journal of Physical C hemistry C,2016,120(2):1218-1224.
[27]Lips H,Menke K.FOX-7/GAP rocket propellants for a shoulder launched projectile[C]∥27thInternational Symposium on Ballistics.Freiburg:[s.n.],2013.
[28]Karlsson S,stmark H,Eldster C,et al.Detonation and sensitivity properties of Fox-7 and formulations containing FO X-7[R].T umba:W edish Defence R esearch Agency Grindsj9ns R esearch C enter,2002.
[29]Türker L,Varis S.Effects of epoxidation and nitration on ballistic properties of FO X-7[J].Z A norg A llg C hem(ZAAC),2013,639:982-987.
[30]Dorsett H.Computational studies of FOX-7,a newinsensitive explosive,AR-011-596[R].Australia:DST OAeronautical and Maritime R esearch Laboratory,2000.
[31]Fang X,Mc Luckie W G.Laser ignitibility of insensitive secondary explosive 1,1-diamino-2,2-dinitroethene(FO X-7)[J].Journal of Haz ardous Materials,2015,285(21):375-82.
[32]Bruckman H J Jr,Guille J E.Theoretical calculations of hot-spot initiation in explosives[J].C anadian Journal of C hemistry,1968,46:3221-3228.
[33]Türker L,Varis S.Prediction of explosive performance properties of z-dbbd and its isomers by quantum chemical computations[J].Journal of Energetic Materials,2013,31(3):203-216.
[34]Türker L,Varis S.Nitro derivatives of parabanic acid as potential explosives:a theoretical study[J].Zeitschrift für A norganische und A llgemeine Chemie,2014,640(1):208-212.
[35]Türker L,Varis S.Interaction of anα-particle with TATB[J].Zeitschrift für Anorganische und Allgemeine Chemie,2014,640(8/9):1727-1731.
[36]Lin H,Chen J F,Zhu S G,et al.Synthesis,characterization,detonation performance,and DFT calculation of HMX/PN O cocrystal explosive[J].Journal of Energetic Materials,2017,35(1):95-108.
[37]Cooper J K,Christian D G,Jin Z Z.Experimental and T D-DFT study of optical absorption of six explosive molecules:R DX,HMX,PET N,T N T,T AT P,and HMT D[J].The Journal of Physical Chemistry A,2013,117:6043-6051.
[38]Jin X H,Hu B C,Jia H Q,et al.DFT studies on two novel explosives based on the guanidine-fused bicyclic structure[J].Bulletin of the Korean C hemical Society,2014,35(4):1043-1049.
[39]Türker L.Interaction of TNT and aluminum-A DFT treatment[J].Zeitschrift für A norganische und A llgemeine C hemie,2014,641(2):408-413.
[40]Zhou T,Li Y,Xu K,et al.The newrole of 1,1-diamino-2,2-dinitroethylene(FO X-7):two unexpected reactions[J].N ewJournal of C hemistry,2017.https:∥DO I.org/10.1039/c6nj03370a.
[41]Gao H,Shreeve J M.Recent progress in taming FOX-7(1,1-diamino-2,2-dinitroethene)[J].RSC Advances,2016.https:∥DO I.org/10.1039/c6ra12412g.
[42]Zhao J,Feng X-J,Xu H T,Tian X,Feng B.Shock initiation characteristics of FO X-7 and R DX based aluminized explosive[J].C hinese Journal of Explosives&Propellants(Huozhayao Xuebao),2016,39(4):42-45,50.
[43]Lempert D B,Dorofeenko E M,Shu Y.Energy potential of solid composite propellants based on 1,1-diamino-2,2-dinitroethylene[J].Russian Journal of Physical C hemistry B,2016,10(3):483-489.
[44]Ye C C,Zhao F Q,Xu S Y,et al.Density functional theory studies on adsorption and decomposition mechanism of FO X-7 on Al13 clusters[J].C anadian Journal of C hemistry,2013,91(12):1207-1212.
[45]Bian L,Shu Y,Xu J,et al.Computational investigation on the newhigh energy density material of aluminum enriched 1,1-diamino-2,2-dinitroethylene[J].Journal of Molecular Modeling,2013,19(1):131-138.
[46]Ye C,Ju X,Zhao F,et al.Adsorption and decomposition mechanism of 1,1-diamino-2,2-dinitroethylene on Al(111)surface by periodic DFT calculations[J].Chinese Journal of C hemistry,2012,30(10):2539-2548
[47]Sorescu D C,Boatz J A,Thompson D L.First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene(FO X-7)molecules on the Al(111)surface[J].Journal of Physical Chemistry B,2003,107(34):8953-8964.
[48]Stewart J J P.Optimization of parameters for semiempirical methods I.Method[J].Journal of C omputational C hemistry,1989,10:209-220.
[49]Stewart J J P.Optimization of parameters for semi empirical methods II.Application[J].Journal of C omputational C hemistry,1989,10:221-264.
[50]Leach A R.Molecular Modeling[M].Essex:Longman,1997.
[51]Fletcher P.Practical Methods of Optimization[M].NewYork:W iley,1990.
[52]Kohn W,Sham L.Self-consistent equations including exchange and correlation effects[J].Journal of Physical Review,1965,140:1133-1138.
[53]Parr R G,Yang W.Density Functional Theory of Atoms and Molecules[M].London:O xford U niversity Press,1989.
[54]Becke A D.Density-functional exchange-energy approximation with correct asymptotic behavior[J].Physical ReviewA,1988,38:3098-3100.
[55]Vosko S H,Vilk L,Nusair M.Accurate spin-dependent electron liquid correlation energies for local spin density calculations:a critical analysis[J].C anadian Journal of Physics,1980,58:1200-1211.
[56]Lee C,Yang W,Parr R G.Development of the ColleSalvetti correlation-energy formula into a functional of the electron density[J].Physical ReviewB,1988,37:785-789.
[57]SPARTAN 06[M].Irvine CA:Wavefunction Inc,2006.
[58]Luty T,Ordon P,Eckhardt C L.A model for mechanochemical transformations:applications to molecular hardness,instabilities,and shock initiation of reaction[J].Journal of C hemical Physics,2002,117:1775-1785.
[59]Zhou H,Ma Z L,Wang J L,Wang D.Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives[J].Defense Technology,2014,10:384-392.
[60]Xu X J,Zhu W H,Xiao H M.DFT studies on the four polymorphs of crystalline C L-20 and the influences of hydrostatic pressure on epsilon C L-20 crystal[J].Journal of Physics C hemistry B,2007,111(8):2090-2097.
[61]Ravi P,Shee S K,Gore G M,et al.Quantum chemical investigation on the structure-property relationship of aminopolynitrotriazoles[J].Structural Chemistry,2011,22:661-669.
[62]Badders N R,Wei C,Aldeeb A A,et al.Predicting the impact sensitivities of polynitro compounds using quantum chemical descriptors[J].Journal of Energetic Materials,2006,24:17-33.
[2]Politzer P,Murray J S.Energetic Materials,Part 1[M].Amsterdam:Elsevier,2003.
[3]Lochert I J.FOX-7-A newinsensitive explosive FOX-7,AR-012-065[R].Victoria:DST O Aeronautical and Maritime R esearch Laboratory,2001.
[4]Latypov N V,Bergman J,Langlet A.Synthesis and reactions of 1,1-diamino-2,2-dinitroethylene[J].T etrahedron,1998,54:11525-11536.
[5]Bemm U,stmark H.1,1-Diamino-2,2-dinitroethylene:a novel energetic material with infinite layers in two dimensions[J].A cta C rystallogr,1998,C 54:1997-1999.
[6]Latypov N V,Langlet A,Wellmar U.Newchemical compound suitable for use as an explosive,intermediate and method for preparing the compound:W O,99/03818[P].1999.
[7]Ostmark H,Bergman H,Bemm U,et al.2,2-Dinitroethene-1,1-diamine(FO X-7)-properties,analysis and scale-up[C]∥32ndInternational Annual C onference of IC T on Energetic Materials-Ignition,C ombustion and Detonation.Karlsruhe:IC T,2001.
[8]Ostmark H,Langlet A,Bergman H,et al.FOX-7-A newexplosive with lowsensitivity and high performance[C]∥The 11thInternational Detonation Symposium.C olorado:[s.n.],1998.
[9]Bergman H,Ostmark H,Pettersson A,et al.Some initial properties and thermal stability of FO X-7[C]∥Insensitive Munitions and Energetic Materials Symposium(NDIA).Florida:[s.n.],1999.
[10]Trzciński W A,Belaada A.1,1-Diamino-2,2-dinitroethene(DADN E,FO X-7)-properties and formulations(a review)[J].C entral European Journal of Energetic Materials,2016,13(2):527-544.
[11]Janzon B,Bergman H,Eldsater C,et al.FOX-7-Anovel,high performance,lowvulnerability high explosive for warhead applications[C]∥20thInternational Symposium Ballistics.O rlando:[s.n.],2002:23-27.
[12]Matyushin Y N,Afanas’ev G T,Lebedev V P,et al.T AT B and FO X-7:T hermochemistry,performance,detonability,sensitivity[C]∥34thInternational Annual C onference of IC T.Karlsruhe:IC T,2003:24-27.
[13]Bellamy A J,Latypov N V,Goede P.Studies on the nitration of newpotential precursors for FO X-7[C]∥7thN ewT rends R es Energetic Materials Proceeding Seminar.Pardubice:[s.n.],2004:20-22.
[14]Cudzio S,Chyek Z,Diduszko R.Crystallization and characterization of 1,1-diamino-2,2-dinitroethene(DADNE)[C]∥36thInternational Annual C onference of IC T.Karlsruhe:IC T,2005.
[15]Trzciński W A,Cudzio S,Chyek Z,et al.Investigation of sensitivity and detonation properties of FO X-7[C]∥37thInternational Annual C onference of IC T.Karlsruhe:IC T,2006.
[16]Anniyappan M,Talawar MB,Gore G M,et al.Synthesis,characterization and thermolysis of 1,1-diamino-2,2-dinitroethylene(FO X-7)and its salts[J].Journal of Haz ardous Materials,2006,B137:812-819.
[17]Trzciński W A,Cudzio S,Chyek Z,et al.Detonation properties of 1,1-diamino-2,2-dinitroethene(DADN E)[J].Journal of Hazardous Materials,2008,157:605-612.
[18]Mishra V S,Vadali S R,Garg R K,et al.Studies on FO X-7 based melt cast high explosive formulations[J].C entral European Journal of Energetic Materials,2013,10(4):569-580.
[19]Latypov N V,Johansson M,Holmgren E,et al.On the synthesis of 1,1-diamino-2,2-dinitroethene(FO X-7)by nitration of 4,6-dihydroxy-2-methylpyrimidine[J].O rganic Process Research&Development,2007,11(1):56-59.
[20]Zhang Y,Sun Q,Xu K,et al.Reviewon the reactivity of 1,1-diamino-2,2-dinitroethylene(FO X-7)[J].Propellants,Explosives,Pyrotechnics,2016,41:35-52.
[21]Baum K,Nguyen N V,Gilardi R,et al.Nitration of 1,1-diamino-2,2-dinitroethylenes[J].Journal of O rganic C hemistry,1992,57:3026-3030.
[22]Klap9tke T M.Chemistry of high-energy materials[M].Berlin:De Gruyter,2011.
[23]Evers J,Klap9tke T M,Mayer F,et al.α-andγ-FOX-7polymorphs of a high energy density material,studied by X-ray single crystal and powder investigations in the temperature range from 200 to 423K[J].Inorganic C hemistry,2006,45:4996-5007.
[24]Crawford MJ,Evers J,G9bel M,et al.γ-FOX-7:Structure of a high energy density material immediately prior to decomposition[J].Propellants,Explosives,Pyrotechnics,2007,32:478-495.
[25]Gindulyt3 A,Massa L,Huang L,et al.Proposed mechanism of 1,1-diamino-dinitroethylene decomposition:a density functional theory study[J].Journal of Physical C hemistry,1999,103:11045-11051.
[26]Dreger Z A,Stash A I,Yu Z G,Chen Y S,Tao Y,Gupta Y M.High-pressure crystal structures of an insensitive energetic crystal:1,1-diamino-2,2-dinitroethene[J].Journal of Physical C hemistry C,2016,120(2):1218-1224.
[27]Lips H,Menke K.FOX-7/GAP rocket propellants for a shoulder launched projectile[C]∥27thInternational Symposium on Ballistics.Freiburg:[s.n.],2013.
[28]Karlsson S,stmark H,Eldster C,et al.Detonation and sensitivity properties of Fox-7 and formulations containing FO X-7[R].T umba:W edish Defence R esearch Agency Grindsj9ns R esearch C enter,2002.
[29]Türker L,Varis S.Effects of epoxidation and nitration on ballistic properties of FO X-7[J].Z A norg A llg C hem(ZAAC),2013,639:982-987.
[30]Dorsett H.Computational studies of FOX-7,a newinsensitive explosive,AR-011-596[R].Australia:DST OAeronautical and Maritime R esearch Laboratory,2000.
[31]Fang X,Mc Luckie W G.Laser ignitibility of insensitive secondary explosive 1,1-diamino-2,2-dinitroethene(FO X-7)[J].Journal of Haz ardous Materials,2015,285(21):375-82.
[32]Bruckman H J Jr,Guille J E.Theoretical calculations of hot-spot initiation in explosives[J].C anadian Journal of C hemistry,1968,46:3221-3228.
[33]Türker L,Varis S.Prediction of explosive performance properties of z-dbbd and its isomers by quantum chemical computations[J].Journal of Energetic Materials,2013,31(3):203-216.
[34]Türker L,Varis S.Nitro derivatives of parabanic acid as potential explosives:a theoretical study[J].Zeitschrift für A norganische und A llgemeine Chemie,2014,640(1):208-212.
[35]Türker L,Varis S.Interaction of anα-particle with TATB[J].Zeitschrift für Anorganische und Allgemeine Chemie,2014,640(8/9):1727-1731.
[36]Lin H,Chen J F,Zhu S G,et al.Synthesis,characterization,detonation performance,and DFT calculation of HMX/PN O cocrystal explosive[J].Journal of Energetic Materials,2017,35(1):95-108.
[37]Cooper J K,Christian D G,Jin Z Z.Experimental and T D-DFT study of optical absorption of six explosive molecules:R DX,HMX,PET N,T N T,T AT P,and HMT D[J].The Journal of Physical Chemistry A,2013,117:6043-6051.
[38]Jin X H,Hu B C,Jia H Q,et al.DFT studies on two novel explosives based on the guanidine-fused bicyclic structure[J].Bulletin of the Korean C hemical Society,2014,35(4):1043-1049.
[39]Türker L.Interaction of TNT and aluminum-A DFT treatment[J].Zeitschrift für A norganische und A llgemeine C hemie,2014,641(2):408-413.
[40]Zhou T,Li Y,Xu K,et al.The newrole of 1,1-diamino-2,2-dinitroethylene(FO X-7):two unexpected reactions[J].N ewJournal of C hemistry,2017.https:∥DO I.org/10.1039/c6nj03370a.
[41]Gao H,Shreeve J M.Recent progress in taming FOX-7(1,1-diamino-2,2-dinitroethene)[J].RSC Advances,2016.https:∥DO I.org/10.1039/c6ra12412g.
[42]Zhao J,Feng X-J,Xu H T,Tian X,Feng B.Shock initiation characteristics of FO X-7 and R DX based aluminized explosive[J].C hinese Journal of Explosives&Propellants(Huozhayao Xuebao),2016,39(4):42-45,50.
[43]Lempert D B,Dorofeenko E M,Shu Y.Energy potential of solid composite propellants based on 1,1-diamino-2,2-dinitroethylene[J].Russian Journal of Physical C hemistry B,2016,10(3):483-489.
[44]Ye C C,Zhao F Q,Xu S Y,et al.Density functional theory studies on adsorption and decomposition mechanism of FO X-7 on Al13 clusters[J].C anadian Journal of C hemistry,2013,91(12):1207-1212.
[45]Bian L,Shu Y,Xu J,et al.Computational investigation on the newhigh energy density material of aluminum enriched 1,1-diamino-2,2-dinitroethylene[J].Journal of Molecular Modeling,2013,19(1):131-138.
[46]Ye C,Ju X,Zhao F,et al.Adsorption and decomposition mechanism of 1,1-diamino-2,2-dinitroethylene on Al(111)surface by periodic DFT calculations[J].Chinese Journal of C hemistry,2012,30(10):2539-2548
[47]Sorescu D C,Boatz J A,Thompson D L.First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene(FO X-7)molecules on the Al(111)surface[J].Journal of Physical Chemistry B,2003,107(34):8953-8964.
[48]Stewart J J P.Optimization of parameters for semiempirical methods I.Method[J].Journal of C omputational C hemistry,1989,10:209-220.
[49]Stewart J J P.Optimization of parameters for semi empirical methods II.Application[J].Journal of C omputational C hemistry,1989,10:221-264.
[50]Leach A R.Molecular Modeling[M].Essex:Longman,1997.
[51]Fletcher P.Practical Methods of Optimization[M].NewYork:W iley,1990.
[52]Kohn W,Sham L.Self-consistent equations including exchange and correlation effects[J].Journal of Physical Review,1965,140:1133-1138.
[53]Parr R G,Yang W.Density Functional Theory of Atoms and Molecules[M].London:O xford U niversity Press,1989.
[54]Becke A D.Density-functional exchange-energy approximation with correct asymptotic behavior[J].Physical ReviewA,1988,38:3098-3100.
[55]Vosko S H,Vilk L,Nusair M.Accurate spin-dependent electron liquid correlation energies for local spin density calculations:a critical analysis[J].C anadian Journal of Physics,1980,58:1200-1211.
[56]Lee C,Yang W,Parr R G.Development of the ColleSalvetti correlation-energy formula into a functional of the electron density[J].Physical ReviewB,1988,37:785-789.
[57]SPARTAN 06[M].Irvine CA:Wavefunction Inc,2006.
[58]Luty T,Ordon P,Eckhardt C L.A model for mechanochemical transformations:applications to molecular hardness,instabilities,and shock initiation of reaction[J].Journal of C hemical Physics,2002,117:1775-1785.
[59]Zhou H,Ma Z L,Wang J L,Wang D.Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives[J].Defense Technology,2014,10:384-392.
[60]Xu X J,Zhu W H,Xiao H M.DFT studies on the four polymorphs of crystalline C L-20 and the influences of hydrostatic pressure on epsilon C L-20 crystal[J].Journal of Physics C hemistry B,2007,111(8):2090-2097.
[61]Ravi P,Shee S K,Gore G M,et al.Quantum chemical investigation on the structure-property relationship of aminopolynitrotriazoles[J].Structural Chemistry,2011,22:661-669.
[62]Badders N R,Wei C,Aldeeb A A,et al.Predicting the impact sensitivities of polynitro compounds using quantum chemical descriptors[J].Journal of Energetic Materials,2006,24:17-33.