B19-: An aromatic wankel motor

Angewandte Chemie - International Edition

Volumn 49, Issue 33, 2010, Pages 5668-5671

  Jiménez Halla, J Oscar C ^a   Islas, Rafael ^a   Heine, Thomas ^b   Merino, Gabriel ^a  

^a UNIVERSITY OF GUANAJUATO   (Mexico)

^b JACOBS UNIVERSITY BREMEN   (Germany)

Author keywords

Aromaticity; Boron; Concentric ; Density functional calculations; Molecular dynamics; Systems

Indexed keywords

AROMATICITIES; AROMATICITY; DENSITY-FUNCTIONAL CALCULATIONS; ROTATIONAL ENERGY BARRIERS;

AROMATIZATION; BORON; BORON COMPOUNDS; MOLECULAR DYNAMICS;

WANKEL ENGINES;

EID: 77955320554     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201001275     Document Type: Article

References (37)

1. W. Huang, A. P. Sergeeva, H. J. Zhai, B. B. Averkiev, L.-S.Wang, A. I. Boldyrev, Nat. Chem. 2010, 2, 202-206.
2. D. Y. Zubarev, A. I. Boldyrev, J. Comput. Chem. 2007, 28, 251-268.
3. H. J. Zhai, A. N. Alexandrova, K. A. Birch, A. I. Boldyrev, L.-S. Wang, Angew. Chem. 2003, 115, 6186 - 6190;
4. Angew. Chem. Int. Ed. 2003, 42, 6004-6008.
5. A. N. Alexandrova, H. J. Zhai, L.-S.Wang, A. I. Boldyrev, Inorg. Chem. 2004, 43, 3552-3554.
6. P.W. Fowler, B. R. Gray, Inorg. Chem. 2007, 46, 2892-2897.
7. H. J. Zhai, B. Kiran, J. Li, L.-S.Wang, Nature Mater. 2003, 2, 827-833.
8. J. E. Fowler, J. M. Ugalde, J. Phys. Chem. A 2000, 104, 397-403.
9. B. B. Averkiev, A. I. Boldyrev, Russ. J. Gen. Chem. 2008, 78, 769-773.
10. K. Exner, P. von R. Schleyer, Science 2000, 290, 1937-1940.
11. Y. B. Wu, C. X. Yuan, P. Yang, J. Mol. Struct. (THEOCHEM) 2006, 765, 35-38.
12. R. Islas, T. Heine, K. Ito, P. von R. Schleyer, G. Merino, J. Am. Chem. Soc. 2007, 129, 14767-14774.
13. J. M. Xiong, L. F. Gong, Q. S. Li, Chem. J. Chin. Univ. 2007, 28, 1968-1971.
14. Y. Pei, X. C. Zeng, J. Am. Chem. Soc. 2008, 130, 2580-2592.
15. B. B. Averkiev, L. M. Wang, W. Huang, L.-S. Wang, A. I. Boldyrev, Phys. Chem. Chem. Phys. 2009, 11, 9840-9849.
16. K. Ito, Z. Pu, Q. S. Li, P. von R. Schleyer, Inorg. Chem. 2008, 47, 10906-10910.
17. J. C. Guo, W. Z. Yao, Z. Li, S. D. Li, Sci. China Ser. B 2009, 52, 566-570.
18. C. Q. Miao, J. C. Guo, S. D. Li, Sci. China Ser. B 2009, 52, 900-904.
19. Z. F. Pu, K. Ito, P. von R. Schleyer, Q. S. Li, Inorg. Chem. 2009, 48, 10679-10686.
20. S. Erhardt, G. Frenking, Z. F. Chen, P. von R. Schleyer, Angew. Chem. 2005, 117, 1102 - 1106;
21. Angew. Chem. Int. Ed. 2005, 44, 1078-1082.
22. B. B. Averkiev, D. Y. Zubarev, L. M. Wang, W. Huang, L.-S. Wang, A. I. Boldyrev, J. Am. Chem. Soc. 2008, 130, 9248-9250.
23. L. M. Wang, W. Huang, B. B. Averkiev, A. I. Boldyrev, L.-S. Wang, Angew. Chem. 2007, 119, 4634 - 4637;
24. Angew. Chem. Int. Ed. 2007, 46, 4550-4553.
25. Z. Slanina, S. L. Lee, F. Uhlik, L. Adamowicz, S. Nagase, Theor. Chem. Acc. 2007, 117, 315-322.
26. G. Merino, T. Heine, G. Seifert, Chem. Eur. J. 2004, 10, 4367-4371.
27. G. Merino, A. Vela, T. Heine, Chem. Rev. 2005, 105, 3812-3841.
28. We have used the Gaussian03 rev. D.02 computational package (M. J. Frisch, et al. Gaussian Inc.: Pittsburgh, PA, 2003) for performing this part of the analysis. Similar geometrical and energetic results have been obtained at the PBE/6-311+G(d) level. All the optimized geometries are given in the Supporting Information.
29. We have ensured that this transition state connects truly to both minima on each side by performing an IRC calculation at this level.
30. The deMon program package (A. M. Köster, et al. deMon2k, The deMon Developers Community, Mexico, 2008) was used for such calculations.;
31. a) B. Hammer, L. B. Hansen, J. K. Norskov, Phys. Rev. B. 1999, 59, 7413 - 7421;
32. b) P. Calaminici, F. Janetzko, A. M. Köster, R. Mejia-Olvera, B. Zuniga-Gutierrez, J. Chem. Phys. 2007, 126, 044108.
33. A video clip of this trajectory is available at http://quimera.ugto.mx/ qtc/b19.html and at http://www.youtube.com/watch?v=Dj7-4NjowiQ.
34. 2.
35. T. Heine, R. Islas, G. Merino, J. Comput. Chem. 2007, 28, 302-309.
36. A. I. Boldyrev, L.-S. Wang, Chem. Rev. 2005, 105, 3716-3757.
37. R. Islas, T. Heine, G. Merino, J. Chem. Theory Comput. 2007, 3, 775-781.