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Original Articles

A DFT Study on Benzotrifuroxan and its Isomers

Pages 44-60 | Published online: 12 Feb 2010

REFERENCES

  • Agrawal , J. P. and Hodgson , R. D. 2007 . Organic Chemistry of Explosives. , Chichester : Wiley .
  • Gao , P. 2006 . Structures and properties of the isomers of hexanitrosobenzene: A DFT study . Theochem. , 767 : 119 – 130 .
  • Cady , H. H. , Larson , A. C. and Cromer , D. T. 1966 . The crystal structure of benzotrifuroxan (hexanitrosobenzene) . Acta Crystallogr. , 20 : 336 – 41 .
  • Bacon , N. , Boulton , A. J. and Katritzky , A. R. 1967 . Structure of “hexanitrosobenzene” from vibrational spectroscopy . Trans. Faraday Soc. , 63 : 833 – 5 .
  • Witanowski , M. , Stefaniak , L. , Graboska , A. and Webb , G. A. 1978 . Nitrogen-14 NMR studies on some 1,2,5-oxadiazoles, their sulfur analogs and nitrogen-oxides . Spectrochim Acta , 34A : 877 – 9 .
  • Chen , J. , Cheng , K. M. , Qian , S. P. and Zhang , X. Y. 2001 . Study on the photochromic mechanism of BTF . Hanneng Cailiao , 9 : 126 – 129 .
  • Bus , J. 1972 . X-ray photoelectron spectrum of benzotris[c]furazan 2-oxide (hexanitrosobenzene) . Rec. Trav. Chim. , 91 : 552 – 6 .
  • McGuire , R. R. 1977 . Properties of benzotrifuroxan Report UCRL-52353
  • Bailey , A. S. and Case , J. R. 1958 . 4,6-Dinitrobenzofuroxan, nitrobenzodifuroxan, and benzotrifuroxan. A new series of complex-forming reagents for aromatic hydrocarbons . Tetrahedron , 3 : 113 – 31 .
  • Gong , X. D. , Xiao , H. M. and Dong , H. S. 1999 . Ab initio study on the molecular geometry, electronic structure and thermodynamic properties of benzotrifuroxan (BTF) . Chin. J. Struct. Chem. , 18 : 124 – 130 .
  • Ju , X. H. , Xiao , H. M. and Chen , L. T. 2005 . Periodic DFT approach to benzotrifuroxan crystal . Int. J. Quantum Chem. , 102 : 224 – 229 .
  • Arnautova , E. A. , Gong , X. , Xiao , H. and Pivina , T. S. 1998 . Prediction of crystal structure and density for benzotrifuroxan (BTF) by AAPM . Fenzi Kexue Xuebao , 14 : 138 – 148 .
  • Chen , J. , Wang , P. L. , Zhang , X. Y. , Qian , X. M. and Wang , X. C. 2003 . Study on the stability of benzotrifuroxan with trace impurities . Hanneng Cailiao , 11 : 32 – 36 .
  • Clink , G. L. 1991 . Nuclear magnetic resonance supportive evidence for the tetracyclic benzotrifuroxan structure of BTF Report (MHSMP-91-24; Order No. DE92005561), 7 pp. From: Energy Res. Abstr. 1992, 17, Abstr. No. 9669
  • Witanowski , M. , Stefaniak , L. , Biernat , S. and Webb , G. A. 1980 . Nitrogen and carbon NMR of some benzofuroxans . Organic Magnetic Resonance , 14 : 356 – 9 .
  • Kamienski , B. , Schilf , W. , Sitkowski , J. , Stefaniak , L. and Webb , G. A. 1989 . A carbon-13 and nitrogen-15 NMR study of some furoxans and related compounds . Inst. Org. Chem., J. Crystallog. and Spectroscopic Research , 19 : 1003 – 8 .
  • Stefaniak , L. , Witanowski , M. and Webb , G. A. 1978 . Carbon-13 nuclear magnetic resonance evidence of the structure of benzotrifuroxan . Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques , 26 : 281 – 3 .
  • Maksimov , Y. Y. , Kogut , E. N. and Sorokina , E. G. 1979 . Thermal decomposition of benzotrifuroxan USSR . Trudy Instituta - Moskovskogo Khimiko-Tekhnologicheskogo Instituta imeni D. I. Mendeleeva , 104 : 19 – 22 .
  • Selig , W. 1977 . Adducts of benzotrifuroxan (BTF) Lawrence Livermore Lab., Univ. California, Livermore, CA, USA. Avail. NTIS. Report (1977), (UCID-17450), 24 pp. From: ERDA Energy Res. Abstr., 2(19), Abstr. No. 46196
  • Pepekin , V. I. , Korsunskii , B. L. and Matyushin , Yu. N. 2008 . Explosive properties of furoxans . Fizika Goreniya i Vzryva , 44 ( 1 ) : 123 – 128 .
  • Cameron , T. S. and Prout , C. K. 1967 . Further investigation of the reaction of benzotrifuroxan with triphenylphosphine . Chem. Commun. , 9 : 455 – 6 .
  • Kamenar , B. and Prout , C. K. 1965 . Molecular complexes. I. The crystal and molecular structure of the 1:1 adduct of benzotrifuroxan and 13,14-dithiatricyclo[8,2,1,14,7]tetradeca- 4,6,10,12-tetraene . J. Chem. Soc. , : 4838 – 51 .
  • Prout , C. K. and Powell , H. M. 1965 . Molecular complexes. IV. The structure of the 1:1 Molecular compounds of bis(8-hydroxyquinolinato)copper(II) and benzotrifuroxan . J. Chem. Soc. , : 4882 – 7 .
  • Bailey , A. S. 1960 . Improvement in the preparation of benzotrifuroxan-further examples of complex formation by this reagent . J. Chem. Soc. , : 4710 – 12 .
  • Stewart , J. J. P. 1989 . Optimization of parameters for semi empirical methods I, Method . J. Comput. Chem. , 10 : 209 – 220 .
  • Stewart , J. J. P. 1989 . Optimization of parameters for semi empirical methods II . Appl. Comput. Chem. , 10 : 221 – 264 .
  • Leach , A. R. 1997 . Molecular modeling , Essex : Longman .
  • Kohn , W. and Sham , L. J. 1965 . Self-consistent equations including exchange and correlation effects . Phys. Rev. , 140 : 1133 – 1138 .
  • Parr , R. G. and Yang , W. 1989 . Density functional theory of atoms and molecules. , London : Oxford University Press .
  • Becke , A. D. 1988 . Density-functional exchange-energy approximation with correct asymptotic behavior . Phys. Rev. A , 38 : 3098 – 3100 .
  • Vosko , S. H. , Vilk , L. and Nusair , M. 1980 . Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis . Can. J. Phys. , 58 : 1200 – 1211 .
  • Lee , C. , Yang , W. and Parr , R. G. 1988 . Development of the Colle–Salvetti correlation energy formula into a functional of the electron density . Phys. Rev. B , 37 : 785 – 789 .
  • SPARTAN 06 , Irvine CA, , USA : Wavefunction Inc. .
  • Akhavan , J. 1998 . The chemistry of explosives , Cambridge : RCS .
  • Rauhut , G. 1996 . Combined ab initio and density functional study of ring chain tautomerism in benzofurozan-1-oxide . J. Comput. Chem. , 17 : 1848 – 1856 .
  • Rauhut , G. , Jarzecki , A. A. and Pulay , P. 1997 . Density fınctional based vibrational study of conformational isomers: molecular rearrangement of benzofuroxan . J. Comput. Chem. , 18 : 489 – 500 .
  • Türker , L. 2009 . Contemplation on spark sensitivity of certain nitramine type explosives . J. Hazardous Materials. , 169 : 454 – 459 .

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