Theoretical investigation of nitro derivatives of tetrazole with density functional theory (DFT)

Journal of Molecular Structure: THEOCHEM

Volumn 460, Issue 1-3, 1999, Pages 167-173

  ZhaoXu, Chen ^a   Heming, Xiao ^a   Wenyu, Song ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

DFT; IR spectra; Molecular geometry; Nitrotetrazole; Thermodynamic properties

Indexed keywords

NITRO DERIVATIVE; TETRAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; ENERGY TRANSFER; GEOMETRY; INFRARED SPECTROSCOPY; ISOMERISM; STRUCTURE ANALYSIS; THERMODYNAMICS;

EID: 0033604997     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00316-9     Document Type: Article

References (33)

1. R.J. Spear, J.R. Bentley, M.G. Wolfson, Combustion and Flame 50 (1983) 249.
2. A.S. Tompa, Thermochimica Acta 80 (1984) 367.
3. D.J. Whelan, R.J. Spear, R.W. Read, Thermochimica Acta 80 (1984) 149.
4. L.R. Bates, Proceedings of the 13th Symposium on Explosives and Pyrotechnics, III1-III10, 1986.
5. A.E. Fogelzang, V.P. Sinditskii, V.Y. Egorshev, V.V. Serushkin, Mater. Res. Soc. Symp. Proc. 418 (1996) 151.
6. J. Catalan, M. Sanchez-Cabezodo, J.L.G. De Paz, J. Elguero, J. Mol. Struct. (Theochem) 166 (1988) 415.
7. O. Ivashkevich, P.N. Gaponik, A.O. Koren, O.N. Bubel, E.V. Fronchek, Int. J. Quantum. Chem. 43 (1992) 813.
8. C. ZhaoXu, X. Heming, Chinese J. Struct. Chem. (1998) in press.
9. M.W. Wong, R. Leung-Toung, C. Wentrup, J. Am. Chem. Soc. 115 (1993) 2465.
10. X. Heming, C. Zhaoxu, G. Xuedong, Chinese Science Bulletin 43 (6) (1997) 480 in English.
11. C. ZhaoXu, X. Heming, G. Xuedong, Acta Chimica Sinica 56 (1998) 533 in Chinese.
12. W. Kohn, L.J. Sham, Phys. Rev. A140 (1965) 1133.
13. C. ZhaoXu, X. Heming, Chem. J. Chinese Univ. (in press).
14. X. Heming, C. ZhaoXu, Chinese Scince Bulletin (submitted for publication).
15. D.A. Dixon, B.E. Smart, Chem. Eng. Commun. 98 (1990) 173.
16. A.D. Becke, J. Chem. Phys. 97 (1992) 9173.
17. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
18. GAUSSIAN 92/DFT, Revision F.2, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1993.
19. W.J. Hahre, L. Radom, P.V.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
20. J.A. Pople, R.K. Nesbet, J. Chem. Phys. 22 (1959) 571.
21. R. Mcweeny, G. Dierksen, J. Chem. Phys. 49 (1968) 4952.
22. C.C.J. Roothan, Rev. Mod. Phys. 23 (1951) 69.
23. R. Fletcher, M.J.D. Powell, Comput. J. 6 (1963) 163.
24. T.L. Hill, Introduction to Statistical Thermodynamics, Addision-Wesley, New York, 1960.
25. W.J. Hehre, L. Radom, P.V.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, John Wiley and Sons, New York, 1986.
26. M.D. Harmony, V.W. Laurie, R.L. Kuczkowski, R.H. Schwendeman, D.A. Ramsay, F.L. Lovas, W.J. Lafferty, A.G. Maki, J. Phys. Chem. Ref. Data 8 (1979) 619.
27. M.W. Wong, Chem. Phys. Lett. 256 (1996) 391.
28. T.V. Soldatova, A.A. Kozyro, G.Ya Kabo, V.V. Simirsky, V.M. Sevruk, A.P. Krasulin, O.A. Ostrovsky, P.N. Gaponik, Terrmodinamika Organ. Soedin. (1989) 90 in Russian.
29. M. Sana, G. Leroy, D. Peeters, C. Wilante, J. Mol. Struct. (Theochem) 164 (1988) 249.
30. A.A. Kozyro, V.V. Simirsky, A.P. Krasulin, V.M. Sevruk, G.Ya. Kabo, M.L. Frenkel, P.N. Gaponik, Yu.V. Grigor'ev, Z. Fiz. Khim. 64 (1990) 656 in Russian.
31. J.D. Cox, G. Plicher, Thermochemistry of Organic and Organometallic Compounds, Academic Press, London, 1970.
32. J.B. Pedley, R.D. Naylor, S.P. Kirby, Thermochemical Data of Organic Compounds, 2nd ed., Chapman and Hall, London/ New York, 1986.
33. M.W. Chase Jr., J.L. Curnut, J.R. Downey Jr., R.A. McDonald, A.N. Syverud, E.A. Valenzuela, J. Phys. Chem. Ref. Data 11 (3) (1982) 695.