Interaction of TATB with Cu and Cu~(+1). A DFT study
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摘要
Symmetric triaminotrinitrobenzene known as TATB decomposes in contact with some heavy metals,such as copper. Presently, TATB and some of its important tautomers are subjected to B3LYP/6-31G(d,p) level of treatment. Some molecular orbital energies have been obtained and compared. Then. interaction of these species with Cu and Cu~+ are investigated. Although TATB has been found to be affected little by either Cu or Cu~+, undergoing only some bond length changes and/or distortions, the resonance-assisted tautomers having one to three aci groups decompose by the influence of Cu atom. In each case, only one N-OH bond rupture occurs.
Symmetric triaminotrinitrobenzene known as TATB decomposes in contact with some heavy metals,such as copper. Presently, TATB and some of its important tautomers are subjected to B3LYP/6-31G(d,p) level of treatment. Some molecular orbital energies have been obtained and compared. Then. interaction of these species with Cu and Cu~+ are investigated. Although TATB has been found to be affected little by either Cu or Cu~+, undergoing only some bond length changes and/or distortions, the resonance-assisted tautomers having one to three aci groups decompose by the influence of Cu atom. In each case, only one N-OH bond rupture occurs.
Symmetric triaminotrinitrobenzene known as TATB decomposes in contact with some heavy metals,such as copper. Presently, TATB and some of its important tautomers are subjected to B3LYP/6-31G(d,p) level of treatment. Some molecular orbital energies have been obtained and compared. Then. interaction of these species with Cu and Cu~+ are investigated. Although TATB has been found to be affected little by either Cu or Cu~+, undergoing only some bond length changes and/or distortions, the resonance-assisted tautomers having one to three aci groups decompose by the influence of Cu atom. In each case, only one N-OH bond rupture occurs.
引文
[1] Jacson CL, Wing JF. On tribromonitrobenzol(LIX). J Am Chem Soc 1888; 10:283.
[2] Jacson CL, Wing JF. On the action of nitric acid on symmetricaltrichlorobenzene(LIII). J Am Chem Soc 1887;10:348.
[3] Meyer R, Kohler J, Homburg A. Explosives. Weinheim:Wiley-VCH; 2002.
[4] Taylor Jr F. Synthesis of new high energy explosives(II), derivatives of 1,3,5-tribromo-2,4,6-trinitrobenzene. US Naval Ordnance Laboratory report.NAVORD; 1956. 4405.
[5] Cady H, Larson AC. The crystal structure of 1,3,5-triamino,-2,4,6-trinitrobenzene. Acta Crystallogr 1965;18:485-96.
[6] Trott WM, Renlund AM. Single-pulse Raman scattering study of triaminotrinitrobenzene under shock compression. J Phys Chem; 92(21):5921-5925.
[7] Gupta VD, Deopura BL Low-frequency neutron spectrum of 1,3,5-triamino-2,4,6-trinitrobenzene. Mol Phys 1970;19:589-92.
[8] Deopura BL, Gupta VD. Vibration spectra of 1,3,5-triamino-2,4,6-trinitrobenzene. J Chem Phys 1970;54:4013-9.
[9] Kolb JR, Rizzo HF. Growth of 1,3,5-triamino-2,4,6,-trinitrobenzene(TATB)1.Prop Exp 1979;4:10-6.
[10] Britt AD, Moniz WB, Chingas GC, Moore DW, Heller CA, Ko CL. Free radicals of TATB. Prop Exp 1981;6:94-5.
[11] Towns TG. Vibrational spectrum of 1,3,5-triamino-2,4,6-trinitrobenzene.Spectrochim Acta 1983;39A:801-4.
[12] Farber M, Srivastava RD. Thermal decomposition of TATB. Combustion and.-Flame 1981;42:165-71.
[13] Sharma J, Garrett WL, Owens FJ, Vogel VL. X-Ray Photoelectron study of electronic structure and ultraviolet and isothermal decomposition of TATB.J Phys Chem 1982;86:1657-61.
[14] Catalano E, Crawford P. An enthalpic study of the thermal decomposition of TATB. Thermochim Acta 1983;61:23-36.
[15] Harihan PC, Koski WS, Kaufman JJ, Miller RS. Ab initio MODPOT/VRDDO/MERGE calculations on energetic compounds, iii. nitroexplosives:polyaminopolynitrobenzenes(Including DATD, TATB, and Tetryl). Int J Quant Chem 1983;23:1493-504.
[16] Davidson AJ, Dias RP, Dattelbaum DM, Yoo CS."Stubborn"triaminotrinitrobenzene unusually high chemical stability of a molecular solid to 150 GPa.J Chem Phys 2011;135:174507/1-174507/5. https://doi.Org/10.1063/1.3658385.
[17] Tariq DA. The reactants equation of state for the tri-amino-tri-nitro-benzene(TATB)based explosive PBX 9502. J Appl Phys 2017;122. 035902/1-035902/8, https://doi.Org/10.1063/1.498938.
[18] Stevens LL, Velisavljevic N, Hooks DE, Dattelbaum DM. Hydrostatic compression curve for triamino-trinitrobenzene determined to 13.0 GPa with powder X-Ray diffraction. Propellants, Explos Pyrotech 2008;30(4):286-95.
[19] Manaa MR, Fried LE. Internal rotation in energetic systems:TATB. J Phys Chem 2001;105(27):6765-8.
[20] Omelchenko IV, Shishkin OV, Gorb L, Hill F, Leszczynski J. Properties,aromaticity, and substituents effects in poly nitro-and amino-substituted benzenes. Struct Chem 2012;23:1585-97.
[21] Zhang C, Cao X, Xiang B. Sandwich complex of TATB/Graphene:an approach to molecular monolayers of explosives. J Phys Chem C 2010;114(51):22684-7.
[22] Patil RS, Radhakrishnan S, Jadhav PM, Ghule VD, Soman T. Quantum-chemical studies on TATB processes. J Energetic Mater 2010;28(2):98-113.
[23] Ahmadi R. Study of thermodynamic parameters of(TATB)and its fullerene derivatives with different number of Carbon(C20, C24, C60), in different conditions of temperature, using density functional theory. Int J Nano Dimens(IJND)2017;8(3):250-6.
[24] Kohn W, Sham L Self-consistent equations including exchange and correlation effects. J Phys Rev A 1965;140:1133-8.
[25] Parr RG, Yang W. Density functional theory of atoms and molecules. London:Oxford University Press; 1989.
[26] Young DC. Computational chemistry. NY:Wiley; 2001.
[27] Levine IN. Quantum chemistry. NJ:Prentice Hall; 2000.
[28] Becke AD. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev 1988;38:3098-100.
[29] Vosko SH, Vilk L, Nusair M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations:a critical analysis. Can J Phys1980;58:1200-11.
[30] Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 1988;37:785-9.
[31] Spartan 06 Program. 2006. Wavefunction Inc., Irvine, CA 92612 USA.
[32] Anslyn EV, Dougherty DA. Modern physical chemistry. Sausalito/California:University Science Books; 2006.
[2] Jacson CL, Wing JF. On the action of nitric acid on symmetricaltrichlorobenzene(LIII). J Am Chem Soc 1887;10:348.
[3] Meyer R, Kohler J, Homburg A. Explosives. Weinheim:Wiley-VCH; 2002.
[4] Taylor Jr F. Synthesis of new high energy explosives(II), derivatives of 1,3,5-tribromo-2,4,6-trinitrobenzene. US Naval Ordnance Laboratory report.NAVORD; 1956. 4405.
[5] Cady H, Larson AC. The crystal structure of 1,3,5-triamino,-2,4,6-trinitrobenzene. Acta Crystallogr 1965;18:485-96.
[6] Trott WM, Renlund AM. Single-pulse Raman scattering study of triaminotrinitrobenzene under shock compression. J Phys Chem; 92(21):5921-5925.
[7] Gupta VD, Deopura BL Low-frequency neutron spectrum of 1,3,5-triamino-2,4,6-trinitrobenzene. Mol Phys 1970;19:589-92.
[8] Deopura BL, Gupta VD. Vibration spectra of 1,3,5-triamino-2,4,6-trinitrobenzene. J Chem Phys 1970;54:4013-9.
[9] Kolb JR, Rizzo HF. Growth of 1,3,5-triamino-2,4,6,-trinitrobenzene(TATB)1.Prop Exp 1979;4:10-6.
[10] Britt AD, Moniz WB, Chingas GC, Moore DW, Heller CA, Ko CL. Free radicals of TATB. Prop Exp 1981;6:94-5.
[11] Towns TG. Vibrational spectrum of 1,3,5-triamino-2,4,6-trinitrobenzene.Spectrochim Acta 1983;39A:801-4.
[12] Farber M, Srivastava RD. Thermal decomposition of TATB. Combustion and.-Flame 1981;42:165-71.
[13] Sharma J, Garrett WL, Owens FJ, Vogel VL. X-Ray Photoelectron study of electronic structure and ultraviolet and isothermal decomposition of TATB.J Phys Chem 1982;86:1657-61.
[14] Catalano E, Crawford P. An enthalpic study of the thermal decomposition of TATB. Thermochim Acta 1983;61:23-36.
[15] Harihan PC, Koski WS, Kaufman JJ, Miller RS. Ab initio MODPOT/VRDDO/MERGE calculations on energetic compounds, iii. nitroexplosives:polyaminopolynitrobenzenes(Including DATD, TATB, and Tetryl). Int J Quant Chem 1983;23:1493-504.
[16] Davidson AJ, Dias RP, Dattelbaum DM, Yoo CS."Stubborn"triaminotrinitrobenzene unusually high chemical stability of a molecular solid to 150 GPa.J Chem Phys 2011;135:174507/1-174507/5. https://doi.Org/10.1063/1.3658385.
[17] Tariq DA. The reactants equation of state for the tri-amino-tri-nitro-benzene(TATB)based explosive PBX 9502. J Appl Phys 2017;122. 035902/1-035902/8, https://doi.Org/10.1063/1.498938.
[18] Stevens LL, Velisavljevic N, Hooks DE, Dattelbaum DM. Hydrostatic compression curve for triamino-trinitrobenzene determined to 13.0 GPa with powder X-Ray diffraction. Propellants, Explos Pyrotech 2008;30(4):286-95.
[19] Manaa MR, Fried LE. Internal rotation in energetic systems:TATB. J Phys Chem 2001;105(27):6765-8.
[20] Omelchenko IV, Shishkin OV, Gorb L, Hill F, Leszczynski J. Properties,aromaticity, and substituents effects in poly nitro-and amino-substituted benzenes. Struct Chem 2012;23:1585-97.
[21] Zhang C, Cao X, Xiang B. Sandwich complex of TATB/Graphene:an approach to molecular monolayers of explosives. J Phys Chem C 2010;114(51):22684-7.
[22] Patil RS, Radhakrishnan S, Jadhav PM, Ghule VD, Soman T. Quantum-chemical studies on TATB processes. J Energetic Mater 2010;28(2):98-113.
[23] Ahmadi R. Study of thermodynamic parameters of(TATB)and its fullerene derivatives with different number of Carbon(C20, C24, C60), in different conditions of temperature, using density functional theory. Int J Nano Dimens(IJND)2017;8(3):250-6.
[24] Kohn W, Sham L Self-consistent equations including exchange and correlation effects. J Phys Rev A 1965;140:1133-8.
[25] Parr RG, Yang W. Density functional theory of atoms and molecules. London:Oxford University Press; 1989.
[26] Young DC. Computational chemistry. NY:Wiley; 2001.
[27] Levine IN. Quantum chemistry. NJ:Prentice Hall; 2000.
[28] Becke AD. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev 1988;38:3098-100.
[29] Vosko SH, Vilk L, Nusair M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations:a critical analysis. Can J Phys1980;58:1200-11.
[30] Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 1988;37:785-9.
[31] Spartan 06 Program. 2006. Wavefunction Inc., Irvine, CA 92612 USA.
[32] Anslyn EV, Dougherty DA. Modern physical chemistry. Sausalito/California:University Science Books; 2006.