Solid-state structure of bromine azide

Angewandte Chemie - International Edition

Volumn 51, Issue 8, 2012, Pages 1970-1974

  Lyhs, Benjamin ^a   Bläser, Dieter ^a   Wölper, Christoph ^a   Schulz, Stephan ^a   Jansen, Georg ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

ab initio computations; bromine azide; covalent azides; solid state structures

Indexed keywords

AB INITIO COMPUTATIONS; AZIDE CHEMISTRY; COVALENT AZIDES; HELICAL STRUCTURES; SOLID-STATE STRUCTURES; STRUCTURAL FEATURE;

BROMINE;

CRYSTAL STRUCTURE;

EID: 84856813026     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201108092     Document Type: Article

References (43)

1. N. N. Greenwood, A. Earnshaw, in Chemistry of the Elements, Pergamon Press, Amsterdam, 1984, p. 12.
2. E. H. Eyster, J. Chem. Phys. 1940, 8, 135-142.
3. E. Amble, B. P. Daley, J. Chem. Phys. 1950, 18, 1422-1422.
4. V. R. Schomaker, A. Spurr, J. Am. Chem. Soc. 1942, 64, 1184-1187.
5. J. Evers, M. Göbel, B. Krumm, F. Martin, S. Medvedyev, G. Oehlinger, F. X. Steemann, I. Troyan, T. M. Klapötke, M. I. Eremets, J. Am. Chem. Soc. 2011, 133, 12100-12105.
6. I. C. Tornieporth-Oetting, T. M. Klapötke, Angew. Chem. 1995, 107, 559-568
7. Angew. Chem. Int. Ed. Engl. 1995, 34, 511-520, and references therein.
8. P. Geissler, T. M. Klapötke, H.-J. Kroth, Spectrochim. Acta Part A 1995, 51, 1075-1078.
9. P. Buzek, T. M. Klapötke, P. von R. Schleyer, I. C. Tornieporth-Oetting, P. S. White, Angew. Chem. 1993, 105, 289-290
10. Angew. Chem. Int. Ed. Engl. 1993, 32, 275-277.
11. M. Hargittai, I. C. Tornieporth-Oetting, T. M. Klapötke, M. Kolonits, I. Hargittai, Angew. Chem. 1993, 105, 773-774
12. Angew. Chem. Int. Ed. Engl. 1993, 32, 759-761.
13. M. Otto, S. D. Lotz, G. Frenking, Inorg. Chem. 1992, 31, 3647-3655
14. A. Schulz, I. C. Tornieporth-Oetting, T. M. Klapötke, Inorg. Chem. 1995, 34, 4343-4346.
15. S. Schulz, B. Lyhs, G. Jansen, D. Bläser, C. Wölper, Chem. Commun. 2011, 47, 3401-3403.
16. B. Lyhs, G. Jansen, D. Bläser, C. Wölper, S. Schulz, Chem. Eur. J. 2011, 17, 11394-11398.
17. B. Lyhs, D. Bläser, C. Wölper, S. Schulz, Chem. Eur. J. 2011, 17, 4914-4920.
18. T. M. Klapötke, Polyhedron 1997, 16, 2701-2704.
19. "In Situ Crystallisation Techniques":, R. Boese, M. Nussbaumer, in Organic Crystal Chemistry (Ed.:, D. W. Jones,), Oxford University Press, Oxford, 1994, pp. 20-37.
20. 2 (all data)=0.0616. Flack absolute structure parameter 0.11(6) in the final structure factor calculation
21. H. D. Flack, Acta Crystallogr. Sect. A 1983, 39, 876-881
22. G. Bernardinelli, H. D. Flack, Acta Crystallogr. Sect. A 1985, 41, 500-511). Further details on the crystal structure investigations for 1 may be obtained from the Fachinformationszentrum Karlsruhe, 76344 Eggenstein- Leopoldshafen, Germany (fax: (+49) 7247-808-666; e-mail: crysdata@fiz-karlsruhe. de), on quoting the depository number CSD-423741.
23. P. Pyykkö, M. Atsumi, Chem. Eur. J. 2009, 15, 186-197.
24. T. B. Adler, G. Knizia, H.-J. Werner, J. Chem. Phys. 2007, 127, 221106
25. G. Knizia, T. B. Adler, H.-J. Werner, J. Chem. Phys. 2009, 130, 054104.
26. G. Jansen, B. A. Heß, Phys. Rev. A 1989, 39, 6016-6017.
27. CCSD(T)-F12a and F12b calculations were carried out with an augmented triple-zeta valence Gaussian orbital basis set (aug-cc-pVTZ; see:, R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 1992, 96, 6796-6806) and the appropriate auxiliary basis sets for the density fitting and resolution of the identity approximations involved
28. F. Weigend, Phys. Chem. Chem. Phys. 2002, 4, 4285-4291
29. F. Weigend, A. Köhn, C. Hättig, J. Chem. Phys. 2002, 116, 3175-3183). They were made with the Molpro program package
30. MOLPRO, version 2010.1, a package of ab initio programs, H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, D. P. O'Neill, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf; see.). The combined effects of relativity and bromine atom core-valence correlation have been determined from standard CCSD(T) calculations employing the second-order Douglas-Kroll-Heß relativistic Hamiltonian, replacing the basis set for bromine with aug-cc-pwCVTZ-DK
31. B. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 2011, 128, 69-82) and that for nitrogen with aug-cc-pVTZ-DK, also correlating the 3d shell of bromine, and finally adding the variation of the considered property as compared to the corresponding non-relativistic, valence-only CCSD(T)/aug-cc-pVTZ result to the CCSD(T)-F12a value. Full details and (nearly identical) CCSD(T)-F12b results can be found in the Supporting Information.
32. K. P. Huber, G. Herzberg, "Constants of Diatomic Molecules" (data prepared by J. W. Gallagher and R. D. Johnson, III) in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Eds. P. J. Linstrom, W. G. Mallard, National Institute of Standards and Technology, Gaithersburg MD, 20899,.
33. The basis set superposition error has been taken into account through application of the counterpoise correction (, S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553-566).
34. A. D. Buckingham, J. E. Del Bene, S. A. C. McDowell, Chem. Phys. Lett. 2008, 463, 1-10, and references cited therein.
35. G. Jansen, A. Heßelmann, J. Phys. Chem. A 2001, 105, 11156-11157
36. A. Heßelmann, G. Jansen, Phys. Chem. Chem. Phys. 2003, 5, 5010-5014
37. A. J. Misquitta, R. Podeszwa, B. Jeziorski, K. Szalewicz, J. Chem. Phys. 2005, 123, 214103.
38. DFT-SAPT calculations were carried out using the density-fitting approximation as implemented in Molpro (, A. Heßelmann, G. Jansen, M. Schütz, J. Chem. Phys. 2005, 122, 014103) with the aug-cc-pVTZ and aug-cc-pVQZ orbital basis sets and their appropriate auxiliary basis sets as described above. Dispersion and exchange-dispersion energies were obtained with orbitals from the asymptotically corrected Perdew-Burke-Ernzerhof exchange-correlation (xc) potential (PBEAC) in combination with the adiabatic local density approximation (ALDA) for the xc kernel, the other DFT-SAPT contributions and partial atomic charges were calculated with the corresponding hybrid modifications containing 25 % of exact exchange (PBE0AC; see
39. A. Heßelmann, G. Jansen, Chem. Phys. Lett. 2002, 357, 464-470
40. 3 two-point formula for X=3 and 4
41. ind stands for the sum of the second-order induction and exchange-induction and the δ(HF) estimate of higher-order contributions.
42. A. E. Reed, R. B. Weinstock, F. Weinhold, J. Chem. Phys. 1985, 83, 735-746
43. A. E. Reed, L. A. Curtis, F. Weinhold, Chem. Rev. 1988, 88, 899-926.