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Volumn 28, Issue 4, 2003, Pages 165-173

Synthesis, structure, molecular orbital and valence bond calculations for tetrazole azide, CHN7

Author keywords

Azido tetrazole; Electrostatic potentials; Explosives; Molecular orbital (MO) calculations; Tetrazole azide; Valence bond (VB) calculations

Indexed keywords

BAND STRUCTURE; CALCULATIONS; FRICTION; METHANOL; NITROGEN; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SODIUM COMPOUNDS; STRUCTURE (COMPOSITION); SYNTHESIS (CHEMICAL);

EID: 0141494484     PISSN: 07213115     EISSN: None     Source Type: Journal    
DOI: 10.1002/prep.200300001     Document Type: Article
Times cited : (139)

References (71)
  • 5
    • 0004150843 scopus 로고
    • VCH, New York, Weinheim, Cambridge
    • A. T. Nielsen, Nitrocarbons; VCH, New York, Weinheim, Cambridge, 1995.
    • (1995) Nitrocarbons
    • Nielsen, A.T.1
  • 10
    • 0034657498 scopus 로고    scopus 로고
    • 3,3′-aobis(6-amino-1,2,4,5-tetrazine): A novel high-nitrogen energetic material
    • D. E. Chavez, M. A. Hiskey, and R. D. Gilardi, 3,3′-Aobis(6-Amino-1,2,4,5-Tetrazine): A Novel High-Nitrogen Energetic Material, Angew. Chem. Int. Ed. 2000, 39, 1791.
    • (2000) Angew. Chem. Int. Ed. , vol.39 , pp. 1791
    • Chavez, D.E.1    Hiskey, M.A.2    Gilardi, R.D.3
  • 12
    • 84970626938 scopus 로고
    • Studies of stab initiation. Sensitization of lead azide by energetic sensitizers
    • J. S. Spear and P. P. Elischer, Studies of Stab Initiation. Sensitization of Lead Azide by Energetic Sensitizers, Aust. J. Chem. 1982, 35, 1.
    • (1982) Aust. J. Chem. , vol.35 , pp. 1
    • Spear, J.S.1    Elischer, P.P.2
  • 13
    • 43949163799 scopus 로고
    • A thermal study of the salts of azotetrazole
    • G. O. Reddy and A. K. Chatterjee, A Thermal Study of the Salts of Azotetrazole, Thermochim. Acta 1983, 66, 231.
    • (1983) Thermochim. Acta , vol.66 , pp. 231
    • Reddy, G.O.1    Chatterjee, A.K.2
  • 14
    • 0001663884 scopus 로고
    • Slow and explosive decompositions of thermally unstable solids: A study with time-resolved mass spectrometry
    • V. K. Mohan and T. B. Tong, Slow and Explosive Decompositions of Thermally Unstable Solids: A Study with Time-Resolved Mass Spectrometry, J. Chem. Phys. 1983, 79(9), 4271.
    • (1983) J. Chem. Phys. , vol.79 , Issue.9 , pp. 4271
    • Mohan, V.K.1    Tong, T.B.2
  • 17
    • 0000735846 scopus 로고
    • Mechanical properties of energetic materials
    • M. M. Chaundri, Mechanical Properties of Energetic Materials, Nature, 1976, 263, 121.
    • (1976) Nature , vol.263 , pp. 121
    • Chaundri, M.M.1
  • 19
    • 0000106205 scopus 로고
    • The thermal decomposition of some primary explosives as studied by differential scanning calorimetry
    • D. J. Wheelan, R. J. Spear, and R. W. Read, The Thermal Decomposition of Some Primary Explosives as Studied by Differential Scanning Calorimetry, Thermochim. Acta 1984, 80, 149.
    • (1984) Thermochim. Acta , vol.80 , pp. 149
    • Wheelan, D.J.1    Spear, R.J.2    Read, R.W.3
  • 20
    • 84929409504 scopus 로고    scopus 로고
    • High-nitrogen energetic materials derived from azotetrazolate
    • M. A. Hiskey, N. Goldman, and J. R. J. Stine, High-Nitrogen Energetic Materials Derived from Azotetrazolate, J. Energ. Mater. 1998, 16, 119.
    • (1998) J. Energ. Mater. , vol.16 , pp. 119
    • Hiskey, M.A.1    Goldman, N.2    Stine, J.R.J.3
  • 25
    • 0141568256 scopus 로고
    • Stabile stickstoffreiche Verbindungen in Form des Diguanidinium-5,5′-azotetrazolat
    • Patent No. DE 40 34 64 5 C2, Patentblatt
    • M.-M. Bucerius, Stabile stickstoffreiche Verbindungen in Form des Diguanidinium-5,5′-azotetrazolat, Patent No. DE 40 34 64 5 C2, Patentblatt 113, 1993.
    • (1993) , vol.113
    • Bucerius, M.-M.1
  • 26
    • 0037170096 scopus 로고    scopus 로고
    • Tetrazolylpentazoles: New nitrogen rich compounds
    • A. Hammerl and T. M. Klapötke, Tetrazolylpentazoles: New Nitrogen Rich Compounds, Inorg. Chem. 2002, 41, 906.
    • (2002) Inorg. Chem. , vol.41 , pp. 906
    • Hammerl, A.1    Klapötke, T.M.2
  • 27
    • 0035248498 scopus 로고    scopus 로고
    • Drophammer test investigations on some inorganic and organic azides
    • T. M. Klapötke and C. M. Rienäcker, Drophammer Test Investigations on Some Inorganic and Organic Azides, Propellants, Explos., Pyrotech. 2001, 26, 43.
    • (2001) Propellants, Explos., Pyrotech. , vol.26 , pp. 43
    • Klapötke, T.M.1    Rienäcker, C.M.2
  • 30
    • 0000503727 scopus 로고    scopus 로고
    • Recent developments in the chemistry of covalent azides
    • T. M. Klapötke, Recent Developments in the Chemistry of Covalent Azides, Chem. Ber. 1997, 130, 443.
    • (1997) Chem. Ber. , vol.130 , pp. 443
    • Klapötke, T.M.1
  • 31
    • 0009406452 scopus 로고
    • Synthesis and stability of nitrogen-oxygen-fluorine compounds from a MINDO [modified intermediate neglect of differential overlap] molecular orbital perspective
    • P. S. Ganguli and H. A. McGee, Jr., Synthesis and Stability of Nitrogen-Oxygen-Fluorine Compounds from a MINDO [modified intermediate neglect of differential overlap] Molecular Orbital Perspective, Inorg. Chem. 1972, 11, 3071.
    • (1972) Inorg. Chem. , vol.11 , pp. 3071
    • Ganguli, P.S.1    McGee H.A., Jr.2
  • 33
    • 0002382952 scopus 로고
    • Covalent inorganic non-metal azides
    • in: I. Hargittai and T. Vidoczy (Eds.); Plenum Press, New York
    • I. C. Tornieporth-Oetting and T. M. Klapötke, Covalent Inorganic Non-Metal Azides, in: I. Hargittai and T. Vidoczy (Eds.), Combustion Efficiency and Air Quality, Plenum Press, New York, 1995, p. 51.
    • (1995) Combustion Efficiency and Air Quality , pp. 51
    • Tornieporth-Oetting, I.C.1    Klapötke, T.M.2
  • 37
    • 0000808656 scopus 로고    scopus 로고
    • Effects of strongly electron-attracting components on molecular surface electrostatic potentials: Application to predicting impact sensitivities of energetic molecules
    • J. S. Murray, P. Lane, and P. Politzer, Effects of Strongly Electron-Attracting Components on Molecular Surface Electrostatic Potentials: Application to Predicting Impact Sensitivities of Energetic Molecules, Mol. Phys. 1998, 93, 187.
    • (1998) Mol. Phys. , vol.93 , pp. 187
    • Murray, J.S.1    Lane, P.2    Politzer, P.3
  • 38
    • 0542415700 scopus 로고
    • Relationships between impact sensitivities and molecular surface electrostatic potentials of nitroaromatic and nitroheterocyclic molecules
    • J. S. Murray, P. Lane, and P. Politzer, Relationships between Impact Sensitivities and Molecular Surface Electrostatic Potentials of Nitroaromatic and Nitroheterocyclic Molecules, Mol. Phys. 1995, 85, 1.
    • (1995) Mol. Phys. , vol.85 , pp. 1
    • Murray, J.S.1    Lane, P.2    Politzer, P.3
  • 39
    • 0037035164 scopus 로고    scopus 로고
    • A quantum mechanical investigation of the relation between impact sensitivity and the charge distribution in energetic molecules
    • B. M. Rice and J. J. Hare, A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules, J. Phys. Chem., 2002, 106A, 1770.
    • (2002) J. Phys. Chem. , vol.106 A , pp. 1770
    • Rice, B.M.1    Hare, J.J.2
  • 41
    • 0004182336 scopus 로고    scopus 로고
    • in: T. M. Klapötke and A. Schulz (Eds.); John Wiley & Sons, Chichester, Weinheim, New York
    • R. D. Harcourt, in: T. M. Klapötke and A. Schulz (Eds.), Quantum Chemical Methods in Main Group Chemistry, John Wiley & Sons, Chichester, Weinheim, New York, 1998, p. 217; and references therein.
    • (1998) Quantum Chemical Methods in Main Group Chemistry , pp. 217
    • Harcourt, R.D.1
  • 42
    • 0012932555 scopus 로고    scopus 로고
    • Increased-valence structures and some valence bond representations for reaction mechanisms
    • R. D. Harcourt, Increased-Valence Structures and Some Valence Bond Representations for Reaction Mechanisms, J. Mol. Struct. Theochem 1997, 93, 398.
    • (1997) J. Mol. Struct. Theochem , vol.93 , pp. 398
    • Harcourt, R.D.1
  • 43
    • 0033796617 scopus 로고    scopus 로고
    • Increased-valence structures for qualitative valence-bond representations of electronic structure for electron-rich molecules
    • R. D. Harcourt, Increased-Valence Structures for Qualitative Valence-Bond Representations of Electronic Structure for Electron-Rich Molecules, Eur. J. Inorg. Chem. 2000, 1901.
    • (2000) Eur. J. Inorg. Chem. , pp. 1901
    • Harcourt, R.D.1
  • 45
    • 0141679645 scopus 로고    scopus 로고
    • Qualitative valence bond descriptions of the electronic structures of electron-rich fluorine-containing molecules
    • in press
    • R. D. Harcourt and T. M. Klapötke, Qualitative Valence Bond Descriptions of the Electronic Structures of Electron-Rich Fluorine-Containing Molecules, J. Fluorine Chem., in press.
    • J. Fluorine Chem.
    • Harcourt, R.D.1    Klapötke, T.M.2
  • 46
    • 0141568255 scopus 로고    scopus 로고
    • T. M. Klapötke and A. Schulz (Eds.); John Wiley & Sons, Chichester, Weinheim, New York; Chapter 5
    • T. M. Klapötke and A. Schulz (Eds.), Quantum Chemical Methods in Main Group Chemistry, John Wiley & Sons, Chichester, Weinheim, New York, 1998, Chapter 5.
    • (1998) Quantum Chemical Methods in Main Group Chemistry
  • 50
    • 33947651444 scopus 로고
    • Chemistry of detonations. I. Simple method for calculating detonation properties of carbon-hydrogen-nitrogen-oxygen explosives
    • M. J. Kamlet and S. J. Jacobs, Chemistry of Detonations. I. Simple Method for Calculating Detonation Properties of Carbon-Hydrogen-Nitrogen-Oxygen Explosives, J. Chem. Phys. 1968, 48, 23.
    • (1968) J. Chem. Phys. , vol.48 , pp. 23
    • Kamlet, M.J.1    Jacobs, S.J.2
  • 51
    • 0002265570 scopus 로고
    • Chemistry of detonations. II. Buffered equilibrium
    • M. J. Kamlet and J. E. Ablard, Chemistry of Detonations. II. Buffered Equilibrium, J. Chem. Phys. 1968, 48, 36.
    • (1968) J. Chem. Phys. , vol.48 , pp. 36
    • Kamlet, M.J.1    Ablard, J.E.2
  • 52
    • 27544475092 scopus 로고
    • Chemistry of detonations. III. Evaluation of the simplified calculational method for Chapman-Jouguet detonation pressures on the basis of available experimental information
    • M. J. Kamlet and C. Dickinson, Chemistry of Detonations. III. Evaluation of the Simplified Calculational Method for Chapman-Jouguet Detonation Pressures on the Basis of Available Experimental Information, J. Chem. Phys. 1968, 48, 43.
    • (1968) J. Chem. Phys. , vol.48 , pp. 43
    • Kamlet, M.J.1    Dickinson, C.2
  • 53
    • 0001641691 scopus 로고    scopus 로고
    • Energetics of the decomposition of polynitrocubanes (Analytical prediction)
    • L. T. Eremenko and D. A. Nesterenko, Energetics of the Decomposition of Polynitrocubanes (Analytical Prediction), Chem. Phys. Reports 1997, 16, 1675.
    • (1997) Chem. Phys. Reports , vol.16 , pp. 1675
    • Eremenko, L.T.1    Nesterenko, D.A.2
  • 56
    • 0000414527 scopus 로고    scopus 로고
    • Efficient evaluation of the algebrants of VB wave functions using the successive expansion method
    • J. Li and R. Pauncz, Efficient Evaluation of the Algebrants of VB Wave Functions Using the Successive Expansion Method, Int. J. Quantum. Chem. 1997, 62, 245
    • (1997) Int. J. Quantum. Chem. , vol.62 , pp. 245
    • Li, J.1    Pauncz, R.2
  • 57
    • 0037026448 scopus 로고    scopus 로고
    • VB 2000: Pushing valence bond theory to new limits
    • J. Li and R. McWeeny, VB 2000: Pushing Valence Bond Theory to New Limits, Int. J. Quantum. Chem. 2002, 89, 208
    • (2002) Int. J. Quantum. Chem. , vol.89 , pp. 208
    • Li, J.1    McWeeny, R.2
  • 58
    • 3643102291 scopus 로고    scopus 로고
    • Separability of quantum systems: A density matrix approach
    • R. McWeeney, Separability of Quantum Systems: A Density Matrix Approach, Adv. Quant. Chem. 1999, 31, 15
    • (1999) Adv. Quant. Chem. , vol.31 , pp. 15
    • McWeeney, R.1
  • 59
    • 0000188793 scopus 로고
    • The density matrix in many-electron quantum mechanics I
    • Ser A253
    • R. McWeeney, The Density Matrix in Many-Electron Quantum Mechanics I, Proc. R. Soc. Lond. 1959, Ser A253, 242
    • (1959) Proc. R. Soc. Lond. , pp. 242
    • McWeeney, R.1
  • 60
    • 0034386946 scopus 로고    scopus 로고
    • Chemical building blocks in quantum chemical calculations. Perspective on the density matrix in many-electron quantum mechanics
    • J. A. Angyan, Chemical Building Blocks in Quantum Chemical Calculations. Perspective on the Density Matrix in Many-Electron Quantum Mechanics, Theor. Chem. Acc. 2000, 103, 238
    • (2000) Theor. Chem. Acc. , vol.103 , pp. 238
    • Angyan, J.A.1
  • 61
    • 0012518958 scopus 로고
    • The density matrix in many-electron quantum mechanics. III. Generalized product functions for beryllium and four-electronions
    • Ser. A273
    • R. McWeeney and B. T. Sutcliffe, The density Matrix in Many-Electron Quantum Mechanics. III. Generalized Product Functions for Beryllium and Four-Electronions, Proc. R. Soc. Lond. 1963, Ser. A273, 103.
    • (1963) Proc. R. Soc. Lond. , pp. 103
    • McWeeney, R.1    Sutcliffe, B.T.2
  • 64
    • 0345491105 scopus 로고
    • Development of the colle-salvetti correlation-energy formula into a functional of the electron density
    • C. Lee, W. Yang and R. G. Parr, Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density, Phys. Rev. 1988, B37, 785.
    • (1988) Phys. Rev. , vol.B37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 65
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • A. D. Becke, Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior, Phys. Rev. 1988, A38, 3098.
    • (1988) Phys. Rev. , vol.A38 , pp. 3098
    • Becke, A.D.1
  • 66
    • 0038596731 scopus 로고
    • Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr
    • B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr, Chem. Phys. Lett. 1989, 157, 200.
    • (1989) Chem. Phys. Lett. , vol.157 , pp. 200
    • Miehlich, B.1    Savin, A.2    Stoll, H.3    Preuss, H.4
  • 67
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • A. D. Becke, Density-Functional Thermochemistry. III. The role of Exact Exchange, J. Chem. Phys. 1993, 98, 5648.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 68
    • 0141509423 scopus 로고
    • Contracted gaussian basis sets for molecular calculations. I. Second row atoms, Z = 11 - 18
    • A. D. McLean and G. S. Chandler, Contracted Gaussian Basis Sets for Molecular Calculations. I. Second Row Atoms, Z = 11 - 18, J. Chem. Phys. 1980, 72, 5639.
    • (1980) J. Chem. Phys. , vol.72 , pp. 5639
    • McLean, A.D.1    Chandler, G.S.2
  • 69
    • 26844534384 scopus 로고
    • Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
    • R. Krishnan, J. S. Binkley, R. Seeger, and J. Pople, Self-Consistent Molecular Orbital Methods. XX. A Basis set for Correlated Wave Functions,. Chem. Phys. 1980, 72, 650.
    • (1980) Chem. Phys. , vol.72 , pp. 650
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.4
  • 70
    • 0004074379 scopus 로고    scopus 로고
    • Molecular Visualization and Simulation Program Package, Hypercube, Gainesville, FL
    • HyperChem 7.0, Molecular Visualization and Simulation Program Package, Hypercube, Gainesville, FL. 2002.
    • (2002) HyperChem 7.0
  • 71
    • 0004150157 scopus 로고    scopus 로고
    • Program for Crystal Structure Refinement, Universität Göttingen
    • G. M. Sheldrick, SHELXL-97, Program for Crystal Structure Refinement, Universität Göttingen, 1997.
    • (1997) SHELXL-97
    • Sheldrick, G.M.1


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