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Volumn 119, Issue 29, 2015, Pages 8250-8255

Molecular Design and Property Prediction for a Series of Novel Dicyclic Cyclotrimethylene Trinitramines (RDX) Derivatized as High Energy Density Materials

Author keywords

[No Author keywords available]

Indexed keywords

DESIGN FOR TESTABILITY; EXPLOSIVES; QUANTUM CHEMISTRY; THERMODYNAMICS;

EID: 84937915561     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b04969     Document Type: Article
Times cited : (41)

References (28)
  • 1
    • 84911908378 scopus 로고    scopus 로고
    • A Comparative Study of the Structure, Energetic Performance and Stability of Nitro-NNO-azoxy Substituted Explosives
    • Wang, Y.; Li, S.; Li, Y.; Zhang, R.; Wang, D.; Pang, S. P. A Comparative Study of the Structure, Energetic Performance and Stability of Nitro-NNO-azoxy Substituted Explosives J. Mater. Chem. A 2014, 2, 20806-20813 10.1039/C4TA04716H
    • (2014) J. Mater. Chem. A , vol.2 , pp. 20806-20813
    • Wang, Y.1    Li, S.2    Li, Y.3    Zhang, R.4    Wang, D.5    Pang, S.P.6
  • 2
    • 84882241140 scopus 로고    scopus 로고
    • New Roles for 1,1-Diamino-2,2-dinitroethene (FOX-7): Halogenated FOX-7 and Azo-bis(diahaloFOX) as Energetic Materials and Oxidizers
    • Vo, T. T.; Zhang, J.; Parrish, D. A.; Twamley, B.; Shreeve, J. M. New Roles for 1,1-Diamino-2,2-dinitroethene (FOX-7): Halogenated FOX-7 and Azo-bis(diahaloFOX) as Energetic Materials and Oxidizers J. Am. Chem. Soc. 2013, 135, 11787-11790 10.1021/ja406629g
    • (2013) J. Am. Chem. Soc. , vol.135 , pp. 11787-11790
    • Vo, T.T.1    Zhang, J.2    Parrish, D.A.3    Twamley, B.4    Shreeve, J.M.5
  • 3
    • 77956086408 scopus 로고    scopus 로고
    • Bis[3-(5-nitroimino-1,2,4-triazolate)]-Based Energetic Salts: Synthesis and Promising Properties of a New Family of High-Density Insensitive Materials
    • Wang, R.; Xu, H.; Guo, Y.; Sa, R.; Shreeve, J. M. 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. Am. Chem. Soc. 2010, 132, 11904-11905 10.1021/ja1055033
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 11904-11905
    • Wang, R.1    Xu, H.2    Guo, Y.3    Sa, R.4    Shreeve, J.M.5
  • 4
    • 79955002389 scopus 로고    scopus 로고
    • Trinitromethyl-Substituted 5-Nitro- or 3-Azo-1,2,4-triazoles: Synthesis, Characterization, and Energetic Properties
    • Thottempudi, V.; Gao, H.; Shreeve, J. M. Trinitromethyl-Substituted 5-Nitro- or 3-Azo-1,2,4-triazoles: Synthesis, Characterization, and Energetic Properties J. Am. Chem. Soc. 2011, 133, 6464-6471 10.1021/ja2013455
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 6464-6471
    • Thottempudi, V.1    Gao, H.2    Shreeve, J.M.3
  • 5
    • 83055197003 scopus 로고    scopus 로고
    • Synthesis and Promising Properties of a New Family of High-Density Energetic Salts of 5-Nitro-3-trinitromethyl-1H-1,2,4-triazole and 5,5′-Bis(trinitromethyl)-3,3′-azo-1H-1,2,4-triazole
    • Thottempudi, V.; Shreeve, J. M. Synthesis and Promising Properties of a New Family of High-Density Energetic Salts of 5-Nitro-3-trinitromethyl-1H-1,2,4-triazole and 5,5′-Bis(trinitromethyl)-3,3′-azo-1H-1,2,4-triazole J. Am. Chem. Soc. 2011, 133, 19982-19992 10.1021/ja208990z
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 19982-19992
    • Thottempudi, V.1    Shreeve, J.M.2
  • 6
    • 77958504475 scopus 로고    scopus 로고
    • Nitroimino-tetrazolates and Oxy-nitroimino-tetrazolates
    • Joo, Y.-H.; Shreeve, J. M. Nitroimino-tetrazolates and Oxy-nitroimino-tetrazolates J. Am. Chem. Soc. 2010, 132, 15081-15090 10.1021/ja107729c
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 15081-15090
    • Joo, Y.-H.1    Shreeve, J.M.2
  • 7
    • 84896525731 scopus 로고    scopus 로고
    • 3,3′-Dinitroamino-4,4′-azoxyfurazan and Its Derivatives: An Assembly of Diverse N-O Building Blocks for High-Performance Energetic Materials
    • Zhang, J.; Shreeve, J. M. 3,3′-Dinitroamino-4,4′-azoxyfurazan and Its Derivatives: An Assembly of Diverse N-O Building Blocks for High-Performance Energetic Materials J. Am. Chem. Soc. 2014, 136, 4437-4445 10.1021/ja501176q
    • (2014) J. Am. Chem. Soc. , vol.136 , pp. 4437-4445
    • Zhang, J.1    Shreeve, J.M.2
  • 9
    • 84878652320 scopus 로고    scopus 로고
    • Direct Detection of RDX Vapor Using a Conjugated Polymer Network
    • Gopalakrishnan, D.; Dichtel, W. R. Direct Detection of RDX Vapor Using a Conjugated Polymer Network J. Am. Chem. Soc. 2013, 135, 8357-8362 10.1021/ja402668e
    • (2013) J. Am. Chem. Soc. , vol.135 , pp. 8357-8362
    • Gopalakrishnan, D.1    Dichtel, W.R.2
  • 10
    • 33748626423 scopus 로고    scopus 로고
    • The Application of Analytical Methods to the Detection of Hidden Explosives and Explosive Devices
    • Kolla, P. The Application of Analytical Methods to the Detection of Hidden Explosives and Explosive Devices Angew. Chem., Int. Ed. Engl. 1997, 36, 800-811 10.1002/anie.199708001
    • (1997) Angew. Chem., Int. Ed. Engl. , vol.36 , pp. 800-811
    • Kolla, P.1
  • 12
    • 84879980518 scopus 로고    scopus 로고
    • Nitrogen-rich Salts Based on 5-hydrazino-1H-tetrazole: A New Family of High-density Energetic Materials
    • Lin, Q. H.; Li, Y. C.; Qi, C.; Liu, W.; Wang, Y.; Pang, S. P. Nitrogen-rich Salts Based on 5-hydrazino-1H-tetrazole: A New Family of High-density Energetic Materials J. Mater. Chem. A 2013, 1, 6776-6785 10.1039/c3ta10503b
    • (2013) J. Mater. Chem. A , vol.1 , pp. 6776-6785
    • Lin, Q.H.1    Li, Y.C.2    Qi, C.3    Liu, W.4    Wang, Y.5    Pang, S.P.6
  • 15
    • 84856215640 scopus 로고    scopus 로고
    • Multiwfn: A Multifunctional Wavefunction Analyzer
    • Lu, T.; Chen, F. Multiwfn: A Multifunctional Wavefunction Analyzer J. Comput. Chem. 2012, 33, 580-592 10.1002/jcc.22885
    • (2012) J. Comput. Chem. , vol.33 , pp. 580-592
    • Lu, T.1    Chen, F.2
  • 16
    • 70349448483 scopus 로고    scopus 로고
    • An Electrostatic Interaction Correction for Improved Crystal Density Prediction
    • Politzer, P.; Martinez, J.; Murray, J. S.; Concha, M. C.; Toro-Labbé, A. An Electrostatic Interaction Correction for Improved Crystal Density Prediction Mol. Phys. 2009, 107, 2095-2101 10.1080/00268970903156306
    • (2009) Mol. Phys. , vol.107 , pp. 2095-2101
    • Politzer, P.1    Martinez, J.2    Murray, J.S.3    Concha, M.C.4    Toro-Labbé, A.5
  • 17
    • 79959245965 scopus 로고    scopus 로고
    • DFT Studies on High Energy Density Cage Compound 4-trinitroethyl-2,6,8,10,12-pentanitroheazaisowurtzitane
    • Zhang, J. Y.; Du, H. C.; Wang, F.; Gong, X. D.; Huang, Y. S. DFT Studies on High Energy Density Cage Compound 4-trinitroethyl-2,6,8,10,12-pentanitroheazaisowurtzitane J. Phys. Chem. A 2011, 115, 6617-6621 10.1021/jp1118822
    • (2011) J. Phys. Chem. A , vol.115 , pp. 6617-6621
    • Zhang, J.Y.1    Du, H.C.2    Wang, F.3    Gong, X.D.4    Huang, Y.S.5
  • 18
    • 0003516749 scopus 로고
    • Oxford University Press: Oxford, U.K.
    • Atkins, P. W. Physical Chemistry; Oxford University Press: Oxford, U.K., 1982.
    • (1982) Physical Chemistry
    • Atkins, P.W.1
  • 19
    • 0000414624 scopus 로고    scopus 로고
    • Calculation of Heats of Sublimation and Solid Phase Heats of Formation
    • Politzer, P.; Murray, J. S.; Grice, M. E.; DeSalvo, M.; Miller, E. Calculation of Heats of Sublimation and Solid Phase Heats of Formation Mol. Phys. 1997, 91, 923-928 10.1080/002689797171030
    • (1997) Mol. Phys. , vol.91 , pp. 923-928
    • Politzer, P.1    Murray, J.S.2    Grice, M.E.3    DeSalvo, M.4    Miller, E.5
  • 20
    • 84859142204 scopus 로고    scopus 로고
    • Some Perspectives on Estimating Detonation Properties of C, H, N, O Compounds
    • Politzer, P.; Murray, J. S. Some Perspectives on Estimating Detonation Properties of C, H, N, O Compounds Cent. Eur. J. Energy Mater. 2011, 8, 209-220
    • (2011) Cent. Eur. J. Energy Mater. , vol.8 , pp. 209-220
    • Politzer, P.1    Murray, J.S.2
  • 21
    • 33644509240 scopus 로고    scopus 로고
    • Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations
    • Byrd, E. F. C.; Rice, B. M. Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations J. Phys. Chem. A 2006, 110, 1005-1013 10.1021/jp0536192
    • (2006) J. Phys. Chem. A , vol.110 , pp. 1005-1013
    • Byrd, E.F.C.1    Rice, B.M.2
  • 22
    • 33947651444 scopus 로고
    • Chemistry of Detonation. I. A Simple Method for Calculating Detonation Properties of C, H, N, O Explosives
    • Kamlet, M. J.; Jacobs, S. T. Chemistry of Detonation. I. A Simple Method for Calculating Detonation Properties of C, H, N, O Explosives J. Chem. Phys. 1968, 48, 23-35 10.1063/1.1667908
    • (1968) J. Chem. Phys. , vol.48 , pp. 23-35
    • Kamlet, M.J.1    Jacobs, S.T.2
  • 23
    • 77953925516 scopus 로고    scopus 로고
    • A Possible Crystal Volume Factor in the Impact Sensitivities of Some Energetic Compounds
    • Pospíšil, M.; Vávra, P.; Concha, M. C.; Murray, J. S.; Politzer, P. A Possible Crystal Volume Factor in the Impact Sensitivities of Some Energetic Compounds J. Mol. Model. 2010, 16, 895-901 10.1007/s00894-009-0587-x
    • (2010) J. Mol. Model. , vol.16 , pp. 895-901
    • Pospíšil, M.1    Vávra, P.2    Concha, M.C.3    Murray, J.S.4    Politzer, P.5
  • 25
    • 0034677028 scopus 로고    scopus 로고
    • Hepta- and Octanitrocubanes
    • Zhang, M. X.; Eaton, P. E.; Gilardi, R. Hepta- and Octanitrocubanes Angew. Chem., Int. Ed. 2000, 39, 401-404 10.1002/(SICI)1521-3773(20000117)39:2<401::AID-ANIE401>3.0.CO;2-P
    • (2000) Angew. Chem., Int. Ed. , vol.39 , pp. 401-404
    • Zhang, M.X.1    Eaton, P.E.2    Gilardi, R.3
  • 26
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Møller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
    • Scott, A. P.; Radom, L. Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Møller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors J. Phys. Chem. 1996, 100, 16502-16513 10.1021/jp960976r
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 28
    • 16344370050 scopus 로고    scopus 로고
    • Aqueous Solubility and Alkaline Hydrolysis of the Novel High Explosive Hexanitrohexaazaisowurtzitane (CL-20)
    • Karakaya, P.; Sidhoum, M.; Christodoulatos, C.; Nicolich, S.; Balas, W. Aqueous Solubility and Alkaline Hydrolysis of the Novel High Explosive Hexanitrohexaazaisowurtzitane (CL-20) J. Hazard. Mater. 2005, 120, 183-191 10.1016/j.jhazmat.2005.01.001
    • (2005) J. Hazard. Mater. , vol.120 , pp. 183-191
    • Karakaya, P.1    Sidhoum, M.2    Christodoulatos, C.3    Nicolich, S.4    Balas, W.5


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