Dalton Transactions
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Dalton Transactions
DOI: 10.1039/C5DT01462J
Cite this: DOI: 10.1039/c0xx00000x
COMMUNICATION
Shreeve,Angew. Chem. Int. Ed. 2010, 49, 7320;d) M. H. V. Huynh, US
Patent: 7592462 B2, US, 2009.
We have reported four transition metal 1,5ꢀdiaminotetrazole
complexes with similar structures but different explosive
properties. DFT calculations confirm that the first row transition
metal elements with electronic configuration of 3d6ꢀ3d9 make the
explosive more sensitive than those with the electronic
configuration of 3d5 or 3d10. Last but not least, across the period,
the impact sensitivities of this series of transition metal DAT
complexes are inversely proportional to their band gaps.
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a) Y. Cui, J. Zhang, T. Zhang, L. Yang, J. Zhang, X. Hu, J. Hazard.
Mater. 2008, 160, 45;b) S. Y. Qi, Z. M. Li, Z. N. Zhou, Y. Cui, G. T.
Guo, T. Zhang, J. Zhang, L. Yang, Chin. J. Chem. 2011, 29, 59. c)S. Y.
Qi,J. Zhang,T. Zhang,Y. Cui,L. Yang, K. Yu, Y. Shu, Chem. J.
Chineses U. 2009, 10, 1935. d) J. Shang, J. Zhang, Y. Cui,T. Zhang,Y.
Shu,L. Yang,Acta. Chim. Sinica. 2010, 68, 233.
70
75
80
5
11
12
T. S. Kon'kova, Y. N. Matyushin, E. A. Miroshnichenko, A. B.
Vorob'ev, Russ. J. Phys. Chem. B 2009, 3, 987.
a) M. B. Talawar, A. P. Agrawal, S. N. Asthana, J. Hazard. Mater.
2005, 120, 25;b) M. B. Talawar, A. P. Agrawal, M. Anniyappan, D. S.
Wani, M. K. Bansode, G. M. Gore, J. Hazard. Mater. 2006, 137, 1074.
a) A. E. Kissinger, Anal.Chem. 1957, 29, 1702; b) T. Ozawa, Bull.
Chem. Soc. Jpn.1965, 38, 1881. c) C. D. J. Doyle, J. Appl. Polym.
Sci.1961, 5, 285.
a) Test methods according to the UN Recommendations on the
Transport of Dangerous Goods, Manual of Tests and Criteria,
United Nations Publication, New York, 4th edn, 2003. b)Z. T. Liu,
Y. L. Lao, Initiating Explosive Experimental, Beijing Institute of
Technology, China, 1995.
a) M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M.
A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T.
Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A.
Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd,
E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J.
Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S.
Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J.
E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R.
Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C.
Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G.
Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S.
Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J.
Cioslowski, D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. b) A.
D. Becke, J. Chem. Phys. 1993, 98, 5648ꢀ5652;c) C. Lee, W. Yang, R.
G. Parr, Phys. Rev. B 1988, 37, 785.
13
14
Notes and references
10 aState Key Laboratory of Explosion Science and Technology, Beijing
Institute of Technology,Beijing 100081 P. R. China. Tel & Fax: +86 10
bPhysical and Theoretical Chemistry Laboratory, University of Oxford,
Oxford OX1 3QR, United Kingdom, Eꢀmail: dihao.zeng@chem.ox.ac.uk
15 c.The 6th Department of Research Institute of Chemical Defense, Beijing
102205, China
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90
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dBeijing Key Laboratory of Ionic Liquids Clean Process, State Key
Laboratory of Multiphase Complex Systems,Institute of Process
Engineering, Chinese Academy of Sciences,
1 North 2nd Street,
20 Zhongguancun, Haidian District, Beijing 100190,China
† Electronic Supplementary Information (ESI) available: [details of any
supplementary information available should be included here]. See
DOI:10.1039/b000000x/
‡
Financial support by NSFC 10776002 and SKLST (BIT) YBKTꢀ16ꢀ
04 & ZDKTꢀ12ꢀ03 is acknowledged.
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1
a) J. Zhang, J. Shreeve, J. Am. Chem. Soc. 2014, 136, 4437;b) Q. Wu,
W. Zhu, H. Xiao, J. Mater. Chem. A 2014, 2, 13006;c) T. M. Klapötke,
F. A. Martin, J. Stierstorfer, Chem. Eur. J. 2012, 18, 1487;d) Q. Zhang,
J. M. Shreeve, Angew. Chem. Int. Ed. 2013, 52, 8792;e) D. Fischer, T.
M. Klapötke, D. G. Piercey, J. Stierstorfer, Chem. Eur. J. 2013, 19,
4602;f) M. H. V. Huynh, M. A. Hiskey, D. E. Chavez, D. L. Naud, R.
D. Gilardi, J. Am. Chem. Soc. 2005, 127, 12537;g) R. Wang, H. Xu, Y.
Guo, R. Sa, J. M. Shreeve, J. Am. Chem. Soc. 2010, 132, 11904;h) J. P.
Agrawal, Progress in Energy and Combustion Science 1998, 24, 1.
H. Gao, J. Shreeve, Chem. Rev. 2011, 111, 7377.
100
30
35
40
45
50
55
60
65
105 16
17
S. F. Boys, Proceedings of the Royal Society A 1950, 200, 542.
a) A. Hollwarth, M. Bohme, S. Dapprich, A. W. Ehlers, A. Gobbi, V.
Jonas, K. F. Kohler, R. Stegmann, A. Veldkamp, G. Frenking, Chem.
Phys. Lett. 1993, 208, 237;b) A. W. Ehlers, M. Biihme, S. Dapprich, A.
Gobbi, A. Hollwarth, V. Jonas, K. F. Kohler, R. Stegmann, A.
Veldkamp, G. Frenking, Chem. Phys. Lett. 1992, 208, 111.
a) B. D. Wu, Studies on Synthesis, Characterization and Properties of
the Novel Azide and Diazo Energetic Compounds. Beijing Institute of
technology, 2014. b) H. S. Huang, T. L. Zhang, J. G. Zhang, L. Q.
Wang, J Hazard Mater, 2010,179, 21. c) H. S. Huang, T. L. Zhang, J.
G. Zhang, L. Q. Wang, Chem Phys Lett, 2010,487, 200.
2
3
a) H. Brand, P. Mayer, A. Schulz, J. J. Weigand, Angew. Chem. Int. Ed.
2005, 44, 3929;b) Y.H. Joo, J. M. Shreeve, Angew. Chem. Int. Ed.
2009, 48, 564.
110
18
4
a) C. Qi, S.H. Li, Y.C. Li, Y. Wang, X.K. Chen, S.P. Pang, J. Mater.
Chem. 2011, 21, 3221;b) C. Ye, H. Gao, J. A. Boatz, G. W. Drake, B.
Twamley, J. M. Shreeve, Angew. Chem. Int. Ed. 2006, 45, 7262;c)
M.H. V. Huynh, M. A. Hiskey, E. L. Hartline, D. P. Montoya, R.
Gilardi, Angew. Chem. Int. Ed. 2004, 43, 4924;d) M. H. V. Huynh, M.
A. Hiskey, J. G. Archuleta, E. L. Roemer, R. Gilardi, Angew. Chem.
Int. Ed. 2004, 43, 5658;e) Y.H. Joo, B. Twamley, S. Garg, J. M.
Shreeve, Angew. Chem. Int. Ed. 2008, 47, 6236;f) T. M. Klapötke, D.
G. Piercey, Inorg. Chem. 2011, 50, 2732.
115
19
J.
W.
Ochterski,
M. W. Chase, C. A. Davies, J. R. Downey, D. J. Frurip, R. A.
McDonald, A. N. Syverud, J. Phys. Ref. Data 1985, 14, suppl .1.
a) J. D. Cox, D. D. Wagman, V. A. Medevdve, Co DATA key values
for thermodynamics. Hemisphere Publishing Corp., New York, 1989;b)
B. C. Shepler, K. A. Peterson, J. Phys. Chem. A 2006, 110, 12321.
M. Segall, P. J. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J.
Clark, M. C. Payne, J. Phys.: Condensed. Matt. 2002, 14, 2717.
20
120 21
5
a) J. C. GálvezꢀRuiz, G. Holl, K. Karaghiosoff, T. M. Klapötke, K.
Löhnwitz, P. Mayer, H. Nöth, K. Polborn, C. J. Rohbogner, M. Suter, J.
J. Weigand, Inorg. Chem. 2005, 44, 4237;b) T. M. Klapötke, C. M.
Sabaté, J. M. Welch, Z. Anorg. Allg. Chem. 2008, 634, 857;c) R. P.
Singh, R. D. Verma, D. T. Meshri, J. M. Shreeve, Angew. Chem. Int.
Ed. 2006, 45, 3584;d) E. Sebastiao, C. Cook, A. Hu, M. Murugesu, J.
Mater. Chem. A 2014, 2, 8153.
22
125
6
7
T. M. Klapötke, J. Stierstorfer, Euro. J. Inorg. Chem. 2008, 26, 4055.
a) M. B. Frankel, D. O. Woolery, J. Org. Chem. 2002, 48, 611;b) T. M.
Klapötke, D. G. Pierceya, J. Stierstorfer, Dalton Trans. 2012, 41, 9451.
a) R. Stollé, R. Bergdoll, M. Luther, A. Auerhahn, W. Wacker, Journal
für Praktische Chemie 1930, 128, 1;b) R. Raap, Can. J. Chem. 1969,
47, 3677.
a) Y. Tang, H. Yang, X. Ju, H. Huang, C. Lua, G. Cheng, J. Mater.
Chem. A 2014, 2, 4127;b) V. P. Sinditskii, V. Y. Egorshev, T. Y.
Dutova, M. D. Dutov, T.ꢀL. Zhang, J.ꢀG. Zhang, Combustion,
Explosion, and Shock Waves 2011, 47, 36;c) Y.ꢀH. Joo, J. M.
8
9
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