A screened hybrid density functional study on energetic complexes: Cobalt, nickel and copper carbohydrazide perchlorates

Journal of Hazardous Materials

Volumn 179, Issue 1-3, 2010, Pages 21-27

  Huang, Huisheng ^a   Zhang, Tonglai ^a   Zhang, Jianguo ^a   Wang, Liqiong ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Density functional theory; Electronic structure; Heats of formation; Impact sensitivity; Primary explosives

Indexed keywords

BOND ORBITALS; CARBOHYDRAZIDE; COPPER ATOMS; DELOCALIZATIONS; HEATS OF FORMATION; HEATS OF REACTION; HYBRID DENSITY FUNCTIONAL; IMPACT SENSITIVITIES; INFRARED SPECTRUM; MOLECULAR GEOMETRIES; PERCHLORATE IONS; PRIMARY EXPLOSIVE; PRIMARY EXPLOSIVES; RED SHIFT; STRETCHING VIBRATIONS; THERMAL STABILITY; THERMOCHEMICAL PROPERTIES;

COBALT; COBALT COMPOUNDS; COMPLEXATION; COPPER; COPPER COMPOUNDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; INFRARED SPECTROSCOPY; NICKEL ALLOYS; ORGANIC POLYMERS; STRETCHING; THERMOGRAVIMETRIC ANALYSIS;

DENSITY FUNCTIONAL THEORY;

COBALT TRIS(CARBOHYDRAZIDE)PERCHLORATE; COPPER BIS(CARBOHYDRAZIDE)PERCHLORATE; NICKLE TRIS(CARBOHYDRAZIDE)PERCHLORATE; PERCHLORATE; UNCLASSIFIED DRUG;

COBALT; COPPER; ELECTRON; MOLECULAR ANALYSIS; NICKEL; PERCHLORATE; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTY;

ARTICLE; CHEMICAL BOND; CHEMICAL INTERACTION; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; THERMOSTABILITY;

ALGORITHMS; COBALT; COPPER; ELECTROCHEMISTRY; HYDRAZINES; MODELS, MOLECULAR; NICKEL; PERCHLORIC ACID; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS;

EID: 77952889344     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2010.02.036     Document Type: Article

References (74)

1. 2)cobalt(III) perchlorate at 293 and 213K. Acta Crystallogr. C 1997, 53:1609-1611.
2. 2)tetraammine cobalt(III) perchlorate (BNCP) and its new transition metal (Ni/Cu/Zn) perchlorate analogues. J. Hazard. Mater. A 2005, 120:25-35.
3. Zhilin A.Y., Ilyushin M.A., Tselinskii I.V., Nikitina Y.A., Kozlov A.S., Shugalei I.V. Complex energetic perchlorates of cobalt(III) amminates, with cyclopentamethylenetetrazole as ligand. Russ. J. Appl. Chem. 2005, 78:188-192.
4. Zhilin A.Y., Ilyushin M.A., Tselinskii I.V., Kozlov A.S., Lisker I.S. High-energy-capacity cobalt(III) tetrazolates. Russ. J. Appl. Chem. 2003, 76:572-576.
5. Singh G., Felix S.P., Pandey D.K. Studies on energetic compounds. Part 37. Kinetics of thermal decomposition of perchlorate complexes of some transition metals with ethylenediamine. Thermochim. Acta 2004, 411:61-71.
6. Singh G., Singh C.P., Mannanb S.M. Kinetics of thermolysis of some transition metal perchlorate complexes with 1,4-diaminobutane ligand. Thermochim. Acta 2005, 437:21-25.
7. Weese R.K., Burnham A.K. Properties of CP: coefficient of thermal expansion, decomposition kinetics, reaction to spark, friction and impact. Propell. Explos. Pyrotech. 2006, 31:239-245.
8. 2 (DAT=1,5-diaminotetrazole). J. Hazard. Mater. 2008, 160:45-50.
9. Karaghiosoff K., Klapötke T.M., Sabaté C.M. Energetic silver salts with 5-aminotetrazole ligands. Chem. Eur. J. 2009, 15:1164-1176.
10. Sinditskii V.P., Serushkin V.V. Design and combustion behaviour of explosive coordination compounds. Def. Sci. J. 1996, 46:371-383.
11. Sinditskii V.P., Fogelzang A.E., Dutov M.D., Serushkin V.V., Yarkov S.P., Svetlov B.S. Complex-compounds of carbohydrazide with copper(II) salts. Zh. Neorg. Khim. 1986, 31:1759-1765.
12. Sinditskii V.P., Fogelzang A.E., Dutov M.D., Sokol V.I., Serushkin V.V., Svetlov B.S., Poraikoshits M.A. Structure of complex-compounds of metal chlorides, sulfates, nitrates and perchlorates with carbohydrazide. Zh. Neorg. Khim. 1987, 32:1944-1949.
13. 2. Chem. J. Chin. Univ. 2001, 22:895-897.
14. Sun Y.-H., Zhang T.-L., Zhang J.-G., Yang L., Qiao X.-J. Decomposition kinetics of manganese tris (carbohydrazide) perchlorate (MnCP) derived from the filament control voltage of the T-jump/FTIR spectroscopy. Int. J. Therm. Sci. 2006, 45:814-818.
15. 2. Chin. J. Explos. Propell. 2000, 23:31-33.
16. 2. Acta Phys. Chem. Sin. 2006, 22:649-652.
17. 2 (M=Cd, Ni, Mn). Proceedings of 3rd International Autumn Seminar on Propellants, Explosives and Pyrotechnics 1999, 33.
18. Sun Y.H., Zhang T.L., Zhang J.G., Qiao X.J., Yang L. Flash pyrolysis study of zinc carbohydrazide perchlorate using T-jump/FTIR spectroscopy. Combust. Flame 2006, 145:643-646.
19. 2. Chin. J. Inorg. Chem. 1999, 15:482-486.
20. Talawar M.B., Agrawal A.P., Chhabra J.S., Asthaha S.N. Studies on lead-free initiators: synthsis, characterization and performance evaluation of transition metal complexes of carbohydrazide. J. Hazard. Mater. A 2004, 113:57-65.
21. Heyd J., Scuseria G.E., Ernzerhof M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 2003, 118:8207-8215.
22. Heyd J., Scuseria G.E., Ernzerhof M. Erratum: " Hybrid functionals based on a screened Coulomb potential" [J. Chem. Phys. 118, 8207, 2003]. J. Chem. Phys. 2006, 124:219906.
23. Heyd J., Scuseria G.E. Assessment and validation of a screened Coulomb hybrid density functional. J. Chem. Phys. 2004, 120:7274-7280.
24. Heyd J., Scuseria G.E. Efficient hybrid density functional calculations in solid: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. J. Chem. Phys. 2004, 121:1187-1192.
25. Krukau A.V., Vydrov O.A., Izmaylov A.F., Scuseria G.E. Influence of the exchange screening parameter on the performance of screened hybrid functionals. J. Chem. Phys. 2006, 125:224106-224110.
26. Paier J., Marsman M., Hummer K., Kresse G., Gerber I.C., Angyan J.G. Screened hybrid density functionals applied to solids. J. Chem. Phys. 2006, 124:154709-154721.
27. Paier J., Marsman M., Kresse G. Why does the B3LYP hybrid functional fail for metal?. J. Chem. Phys. 2007, 127:24103-24112.
28. Franchini C., Podloucky R., Paier J., Marsman M., Kresse G. Ground-state properties of multivalent manganese oxides: density functional and hybrid density functional calculations. Phys. Rev. B 2007, 75:195128-195138.
29. Dolg M., Wedig U., Stoll H., Preuss H. Energy-adjusted ab initio pseudopotenials for the fist row transition elements. J. Chem. Phys. 1987, 86:866-872.
30. Hehre W.J., Ditchfield R., Pople J.A. Self-consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules. J. Chem. Phys. 1972, 56:2257-2261.
31. Hariharan P.C., Pople J.A. The influence of polarization functions on molecular orbital hydrogenation energies. Theor. Chim. Acta 1973, 28:213-222.
32. Bühl M., Kabrede H. Geometries of transition-metal complexes from density-functional theory. J. Chem. Theory Comput. 2006, 2:1282-1290.
33. 2. Inorg. Chim. Acta 2007, 360:1902-1914.
34. Sarkar B., Patra S., Fiedler J., Sunoj R.B., Janardanan D., Mobin S.M., Niemeyer M., Lahiri G.K., Kaim W. Theoretical and experimental evidence for a new kind of spin-coupled singlet species: isomeric mixed-valent complexes bridged by a radical anion ligand. Angew. Chem. Int. Ed. 2005, 44:5655-5658.
35. Reed A.E., Curtiss L.A., Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 1988, 88:899-926.
36. Curtiss L.A., Raghavachari K., Redfern P.C., Pople J.A. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation. J. Chem. Phys. 1997, 106:1063-1079.
37. Ochterski J.W. Thermochemistry in Gaussian 2000, Gaussian, Inc.
38. Atkins P.W. Physical Chemistry 1982, Oxford University Press, Oxford.
39. Habibollahzadeh D., Grice M.E., Concha M.C., Murray J.S., Politzer P. Nonlocal density functional calculation of gas phase heats of formation. J. Comput. Chem. 1995, 16:654-658.
40. Politzer P., Ma Y., Lane P., Concha M.C. Computational prediction of standard gas, liquid, and solid-phase heats of formation and heats of vaporization and sublimation. Int. J. Quant. Chem. 2005, 105:341-347.
41. Rice B.M., Pai S.V., Hare J. Predicting heats of formation of energetic materials using quantum mechanical calculations. Combust. Flame 1999, 118:445-458.
42. Byrd E.F.C., Rice B.M. Improved prediction of heats of formation of energetic materials using quantum mechanical calculations. J. Phys. Chem. A 2006, 110:1005-1013.
43. Chase M.W., Davies C.A., Downey J.R., Frurip D.J., McDonald R.A., Syverud A.N. JANAF Thermochemical Tables. J. Phys. Ref. Data 1985, 14(Suppl. 1).
44. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., Pople J.A. Gaussian Development Version, Revision F.02 ed. 2006, Gaussian, Inc., Wallingford, CT.
45. 2. J. Hazard. Mater. 2009, 164:962-967.
46. Klapötke T.M., Sabaté C.M. Safe 5-nitrotetrazolate anion transfer reagents. Dalton Trans. 2009, 1835-1841.
47. Huang H., Zhang T., Zhang J., Wang L. A screened hybrid density functional study on energetic complexes: alkaline-earth metal carbohydrazide perchlorates. J. Mol. Struct. (THEOCHEM) 2009, 915:43-46.
48. Huang H., Zhang T., Zhang J., Wang L. A screened hybrid density functional study on energetic complexes: metal carbohydrazide nitrates. Int. J. Quantum Chem. 2009, 10.1002/qua.20709.
49. http://en.wikipedia.org/wiki/Periodic_table.
50. Wiberg K.B. Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron 1968, 24:1083-1096.
51. Petrov K.T., Veszprémi T. Hydrogen and silyl bridges in group 13 and 14 atom containing molecules. Int. J. Quantum Chem. 2009, 109:2526-2541.
52. -. J. Am. Chem. Soc. 2004, 126:834-843.
53. Turker L., Atalar T. Quantum chemistry study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) and some of its constitutional isomers. J. Hazard. Mater. A 2006, 137:1333-1344.
54. Wang L.M., Heard D.E., Pilling M.J., Seakins P. A Gaussian-3X predication on the enthalpies of formation of chlorinated phenols and dibenzo-p-dioxins. J. Phys. Chem. A 2008, 112:1832-1840.
55. 8. Inorg. Chim. Acta 2008, 361:4143-4147.
56. n (n=1-6). J. Hazard. Mater. 2009, 162:1317-1321.
57. Fan X.-W., Ju X.-H., Xiao H.-M., Qiu L. Theoretical studies on heats of formation, group interactions, and bond dissociation energies in neopentyl difluoroamino compounds. J. Mol. Struct. (THEOCHEM) 2006, 801:55-62.
58. Riley K.E., Merz K.M. Assessment of density functional theory methods for the computation of heats of formation and ionization potentials of systems containing third row transition metals. J. Phys. Chem. A 2007, 111:6044-6053.
59. Gilman J.J. Mechanochemistry. Science 1996, 274:65.
60. Gilman J.J. Fast, faster, and fastest cracks. Philos. Mag. Lett. 1998, 77:79-82.
61. Gilman J.J. Shear-induced metallization. Philos. Mag. B 1993, 67:207-214.
62. Gilman J.J. Micromechanics of shear banding. Mech. Mater. 1994, 17:83-96.
63. Kuklja M.M., Stefanovich E.V., Kunz A.B. An excitonic mechanism of detonation initiation in explosives. J. Chem. Phys. 2000, 112:3417-3423.
64. Luty T., Ordon P., Eckhardt C.J. A model for mechanochemical transformations: applications to molecular hardness, instabilities, and shock initiation of reaction. J. Chem. Phys. 2002, 117:1775-1785.
65. Faust W.L. Explosive molecular ionic crystals. Science 1989, 245:37-42.
66. Belik A.V., Potemkin V.A., Zefirov N.S. Correlation between geometrical structure of molecules and impact sensitivity of explosives. Dokl. Akad. Nauk. SSSR 1989, 308:882-886.
67. Xiao H.-M., Li Y.-F. Banding and electronic structures of metal azides. Sci. China Ser. B 1995, 38:538-545.
68. Xu X.J., Zhu W.H., Xiao H.M. DFT studies on the four polymorphs of crystalline CL-20 and the influences of hydrostatic pressure on e{open}-CL-20 crystal. J. Phys. Chem. B 2007, 111:2090-2097.
69. Zhu W.H., Xiao J.J., Ji G.F., Zhao F., Xiao H.M. First-principles study of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine. J. Phys. Chem. B 2007, 111:12715-12722.
70. 3. J. Comput. Chem. 2008, 29:176-184.
71. Zhu W.H., Xiao H.M. First-principles study of electronic, absorption, and thermodynamic properties of crystalline styphnic acid and its metal salts. J. Phys. Chem. B 2009, 113:10315-10321.
72. Zhu W.H., Zhang X.W., Wei T., Xiao H.M. First-principles study of crystalline mono-amino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobenzene, and 1,3,5-triamino-2,4,6-trinitrobenzene. J. Mol. Struct. (THEOCHEM) 2009, 900:84-89.
73. Zhang H., Cheung F., Zhao F., Cheng X.-L. Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials. Int. J. Quantum Chem. 2009, 109:1547-1552.
74. Zhang H., Xu L.-J., Zhang F.-C., Cheng X.-L., An G.-W. First principles study on the structure and electronic properties of 2-nitrimino-1-nitroimidazolidine. Int. J. Quantum Chem. 2009, 109:720-725.