HB(N5)3M (M = Li, Na, K, and Rb): A new kind of pentazolides as HEDMs

Progress in Natural Science

Volumn 19, Issue 1, 2009, Pages 41-45

  Cui, Jian ^a   Zhang, Yan ^a   Zhao, Fengjuan ^a   Yang, Jing ^b   Shen, Gangyi ^a   Xu, Yu ^a  

^a MINZU UNIVERSITY OF CHINA   (China)

^b TANGSHAN TEACHERS COLLEGE   (China)

Author keywords

DFT; HEDM; Pentazolide

Indexed keywords

MOLECULAR PHYSICS;

DENSITY-FUNCTIONAL-THEORY; DFT; ENERGY CONTENT; HEDM; HIGH ENERGY DENSITY MATERIALS; KINETIC STABILITY; PENTAZOLIDE; TRANSITION STATE;

DENSITY FUNCTIONAL THEORY;

EID: 60949113490     PISSN: 10020071     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pnsc.2008.06.010     Document Type: Article

References (38)

1. Christe KO, Wilson WW, Sheehy JA, et al. N-5(+): a novel homoleptic polynitrogen ion as a high energy density material. Angew Chem Int Ed 1999;38:2004-9.
2. Bartlett RJ. Exploding the mysteries of nitrogen. Chem Ind 2000;4:140-3.
3. Gagliardi L, Pyykko P. Eta(5)-N-5(-)-metal-eta(7)-N-7(3-): a new class of compounds. J Phys Chem A 2002;106(18):4690-4.
4. Nguyen MT. Polynitrogen compounds 1. Structure and stability of N-4 and N-5 systems. Coord Chem Rev 2003;244(1-2):93-113.
5. Wang LJ, Zgierski MZ, Mezey PG. Stable structures of nitrogen-rich sulfides: S(N-3)m (m = 1-4). J Phys Chem A 2003;107(12):2080-4.
6. Huynh MHV, Hiskey MA, Hartline EL, et al. Polyazido high-nitrogen compounds: hydrazo- and azo-1, 3, 5-triazine. Angew Chem Int Ed 2004;43(37):4924-8.
7. Belau L, Haas Y, Zilberg S. Formation of the cyclo-pentazolate N-5(-) anion by high-energy dissociation of phenylpentazole anions. J Phys Chem A 2004;108(52):11715-20.
8. Carlqvist P, Ostmark H, Brinck T. The stability of arylpentazoles. J Phys Chem A 2004;108(36):7463-7.
9. Strout DL. Isomer stability of N-24, N-30, and N-36 cages: cylindrical versus spherical structure. J Phys Chem A 2004;108(13):2555-8.
10. Wang LJ, Mezey PG. Predicted high-energy molecules: helical all-nitrogen and helical nitrogen-rich ring clusters. J Phys Chem A 2005;109(14):3241-3.
11. Wu HS, Xu XH, Jiao HJ. Structure and stability of perazido substituted azacycloalkanes, N-n(N3)(n). Chem Phys Lett 2005;412(4-6):299-302.
12. Colvin KA, Strout DL. Stability of nitrogen-oxygen cages N1202, N1402, N1403, and N1604. J Phys Chem A 2005;109(35):8011-5.
13. Strout DL. Why isn't the N-20 dodecahedron ideal for three-coordinate nitrogen? J Phys Chem A 2005;109(7):1478-80.
14. Strout DL. Stability of carbon-nitrogen cages in fourfold symmetry. J Phys Chem A 2006;110(11):4089-92.
15. Banert K, Joo Y-H, Ruffer T, et al. The exciting chemistry of tetraazidomethane. Angew Chem Int Ed 2007;46(7):1168-71.
16. Cacace F, Petris G, Troiani A. Experimental detection of tetranitrogen. Science 2002;295:480-1.
17. +. J Am Chem Soc 2001;123:6308-13.
18. Haiges R, Schneider S, Schroer T, et al. High-energy-density materials: synthesis and characterization of N-5(+)[P(N-3)(6)](-), N-5(+)[B(N-3)(4)](-), N-5(+)[HF2](-) center dot nHF, N-5(+)[BF4](-), N-5(+)[PF6](-), and N-5(+)[SO3F](-). Angew Chem Int Ed 2004;43(37):4919-24.
19. Vij A, Pavlovich JG, Wilson WW, et al. Experimental detection of the pentaazacyclopentadienide (pentazolate) anion, cyclo-N-5(-). Angew Chem Int Ed 2002;41(16):3051-4.
20. Ostmark H, Wallin S, Brinck T, et al. Detection of pentazolate anion (cyclo-N-5(-)) from laser ionization and decomposition of solid p-dimethylaminophenylpentazole. Chem Phys Lett 2003;379(5):539-46.
21. Zheng WJ, Heeg MJ, Winter CH. Coordination of 3,5-diisopropyl-1,2,4-triazolato and 5-phenyltetrazolato ligands to the [K([18]crown-6)](+) fragment: structural insight into the coordination of nitrogen-rich azolato ligands to single metal centers. Angew Chem Int Ed 2003;42(24):2761-4.
22. Ferris KF, Bartlett RJ. Hydrogen pentazole: does it exist? J Am Chem Soc 1992;114(21):8302-3.
23. Glukhovtsev MN, Schleyer PvR, Maerker C. Pentaaza- and penta-phosphacyclopentadienide anions and their lithium and sodium derivatives: structures and stabilities. J Phys Chem 1993;97:8200-6.
24. -) be isolated and/or trapped in metal complexes? Polyhedron 1985;4(10):1721-6.
25. Gagliardi L, Pyykko P. Scandium cycloheptanitride, ScN7: a predicted high-energy molecule containing an [eta(7)-N-7](3-) ligand. J Am Chem Soc 2001;123(39):9700-1.
26. Straka M, Pyykko P. One metal and forty nitrogens. Ab initio predictions for possible new high-energy pentazolides. Inorg Chem 2003;42(25):8241-9.
27. Lein M, Frunzke J, Timoshkin A, et al. Iron bispentazole Fe(eta(5)-N-5)(2), a theoretically predicted high-energy compound: structure, bonding analysis, metal-ligand bond strength and a comparison with the isoelectronic ferrocene. Chem Eur J 2001;7(19):4155-63.
28. Burke LA, Butler RN, Stephens JC. Theoretical characterization of pentazole anion with metal counter ions. Calculated and experimental 15N shifts of aryldiazonium, -azide and -pentazole systems. J Chem Soc Perkin Trans 2001;2:1679-84.
29. 5. Chem Commun 2004(9): 1082-3.
30. Tsipis AC, Chaviara AT. Structure, energetics, and bonding of first row transition metal pentazolato complexes: a DFT study. Inorg Chem 2004;43(4): 1273-86.
31. Zhao JF, Li QS. A kinetic stability study of MN5+ (M=Be, Mg, Ca, Sr, and Ba). Int J Quan Chem 2004;98(6):485-94.
32. Zhao JF, Li N, Li QS. A kinetic stability study of MN5 (M = Li, Na, K, and Rb). Theor Chem Acc 2003;110(1):10-8.
33. Becke AD. Density-functional thermochemistry III. The role of exact exchange. J Chem Phys 1993;98:5648-52.
34. Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 1988;37:785-9.
35. Becke AD. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 1988;38:3098-100.
36. Perdew JP. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys Rev B 1986;33:8822-4.
37. Reed AE, Curtiss LA, Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem Rev 1988;88:899-926.
38. Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 03 D01, 2003; Pittsburgh, PA: Gaussian, Inc.