Computer-aided search for high-density energetic compounds among hydrogen-free heterocycles

Journal of Molecular Structure: THEOCHEM

Volumn 465, Issue 1, 1999, Pages 11-24

  Molchanova, Marina S ^a   Pivina, Tatyana S ^a   Arnautova, Elena A ^b   Zefirov, Nikolai S ^b  

^a N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

^b INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS   (Russian Federation)

Author keywords

Atom atom potential function; Energetic compound; Enthalpy of formation; Molecular crystal density; Semi empirical MO method; Structural generation; TACOT

Indexed keywords

HYDROGEN;

ARTICLE; ATOMIC PARTICLE; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; ENTHALPY; PHYSICAL CHEMISTRY;

EID: 0033620589     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00200-0     Document Type: Article

References (28)

1. Pepekin V.I., Kuznetsov N.M., Lebedev Yu.A. Dokl. Akad. Nauk. 243(1):1977;105.
2. Rouse P.E. J. Chem. Engng Data. 21(1):1976;16.
3. R. Reed, V.L. Brady, J.M. Hitner, J.M., Proceedings of the 18th Int. Pyrotechn. Seminar, Breckenridge, USA, 1992, p. 701.
4. Molchanova M.S., Shcherbukhin V.V., Zefirov N.S. J. Chem. Inf. Comput. Sci. 36:1996;888.
5. G.A. Olah, D.R. Squire, in: G.A. Olah, D.R. Squire (Eds.), Chemistry of Energetic Materials, Academic Press, New York, 1991, p. 97.
6. Pepekin V.I., Makhov M.N., Lebedev Yu.A. Dokl. Akad. Nauk. 232(4):1977;852.
7. T. Yoshida, Safety of Reactive Chemicals, vol. 1, Elsevier, 1987.
8. M.J. Kamlet, in: Proc. 6th Int. Symp. on Detonation, San Diego, California, 1976, p. 312.
9. Tubin S.F., Odintsov V.V., Pepekin V.V. Khim. Fizika (Russ. J. Chem. Phys.). 10:1991;848.
10. T. Clark, A Handbook of Computational Chemistry, Wiley, Erlangen, 1990.
11. Dzyabchenko A.V., Pivina T.S., Arnautova E.A. J. Mol. Struct. 378:1996;67.
12. A.I. Kitaigorodsky, Organic Chemical Crystallography, Consultants Bureau, New York, 1961.
13. Chernikova N.Yu., Belsky V.K., Zorkii P.M. Zh. Strukt. Khim. 31(4):1990;148.
14. Belsky V.K. Zh. Strukt. Khim. 15(4):1974;726.
15. Hirshfeld F.L. Acta Cryst. A24:1968;301.
16. Momany F.A., Carruthers L.M., McGuire R.F., Scheraga H.A. J. Phys. Chem. 78:1974;1598.
17. Williams D.E. Acta Cryst. A27:1971;452.
18. Dzyabchenko A.V., Belsky V.K., Zorkii P.M. Kristallografiya. 24:1979;221.
19. Dzyabchenko A.V. Kristallografiya. 28:1983;788.
20. M.S. Molchanova, T.S. Pivina, E.A. Arnautova, N.S. Zefirov, in: Proc. Int. Autumn Seminar on Propellants, Explosives, and Pyrotechnics, Shenzhen, China, 1997, p. 74.
21. Pivina T.S., Shlyapochnikov V.A. Zh. Fiz. Khim. 66(1):1992;84.
22. Shilnikov V.I., Kuz'min V.S., Struchkov Yu.T. Zh. Strukt. Khim. 34(3):1993;99.
23. Arnautova E.A., Pivina T.S., Gladkikh O.P., Vilkov L.V. J. Mol. Struct. 374:1996;137.
24. Arnautova E.A., Zakharova M.V., Pivina T.S., Smolenskii E.A., Sukhachev D.V., Shcherbukhin V.V. Russ. Chem. Bull. 12:1996;2972.
25. T.S. Pivina, E.A. Smolenskii, S.A. Shpilkin, E.A. Arnautova, D.V. Sukhachev, in: Proc. Int. Symp. Energ. Mater. Technol., Phoenix, Arizona, 1995, p. 64.
26. Faulon J.-L. J. Chem. Inf. Comput. Sci. 34:1994;1204.
27. Venkatasubramanian V., Chan K., Carruthers J.M. J. Chem. Inf. Comput. Sci. 35:1995;188.
28. Kvasnicka V., Pospichal J. J. Chem. Inf. Comput. Sci. 36:1996;516.