Geometric and electronic factors in the rational design of transition-metal-centered boron molecular wheels

Journal of Chemical Physics

Volumn 138, Issue 13, 2013, Pages

  Romanescu, Constantin ^a   Galeev, Timur R ^b   Li, Wei Li ^a   Boldyrev, Alexander I ^b   Wang, Lai Sheng ^a  

^a BROWN UNIVERSITY   (United States)

^b UTAH STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AMERICAN INSTITUTE OF PHYSICS; ELECTRONIC DESIGN; ELECTRONIC FACTORS; GLOBAL MINIMUM STRUCTURE; PHOTOELECTRON SPECTRUM; THEORETICAL CALCULATIONS; VERTICAL ELECTRON DETACHMENT ENERGIES;

ATOMS; JAHN-TELLER EFFECT; MOLECULAR ORBITALS; PHOTOELECTRON SPECTROSCOPY;

WHEELS;

EID: 84876147115     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4798935     Document Type: Article

References (62)

1. H. J. Zhai, A. N. Alexandrova, K. A. Birch, A. I. Boldyrev, and L. S. Wang, Angew. Chem., Int. Ed. 42, 6004 (2003). 10.1002/anie.200351874
2. H. J. Zhai, B. Kiran, J. Li, and L. S. Wang, Nature Mater. 2, 827 (2003). 10.1038/nmat1012
3. A. N. Alexandrova, H. J. Zhai, L. S. Wang, and A. I. Boldyrev, Inorg. Chem. 43, 3552 (2004). 10.1021/ic049706a
4. B. Kiran, S. Bulusu, H. J. Zhai, S. Yoo, X. C. Zeng, and L. S. Wang, Proc. Natl. Acad. Sci. U.S.A. 102, 961 (2005). 10.1073/pnas.0408132102
5. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, Coord. Chem. Rev. 250, 2811 (2006). 10.1016/j.ccr.2006.03.032
6. A. P. Sergeeva, D. Y. Zubarev, H. J. Zhai, A. I. Boldyrev, and L. S. Wang, J. Am. Chem. Soc. 130, 7244 (2008). 10.1021/ja802494z
7. W. Huang, A. P. Sergeeva, H. J. Zhai, B. B. Averkiev, L. S. Wang, and A. I. Boldyrev, Nat. Chem. 2, 202 (2010). 10.1038/nchem.534
8. A. P. Sergeeva, B. B. Averkiev, H. J. Zhai, A. I. Boldyrev, and L. S. Wang, J. Chem. Phys. 134, 224304 (2011). 10.1063/1.3599452
9. Z. A. Piazza, W. L. Li, C. Romanescu, A. P. Sergeeva, L. S. Wang, and A. I. Boldyrev, J. Chem. Phys. 136, 104310 (2012). 10.1063/1.3692967
10. A. P. Sergeeva, Z. A. Piazza, C. Romanescu, W. L. Li, A. I. Boldyrev, and L. S. Wang, J. Am. Chem. Soc. 134, 18065 (2012). 10.1021/ja307605t
11. E. Oger, N. R. M. Crawford, R. Kelting, P. Weis, M. M. Kappes, and R. Ahlrichs, Angew. Chem., Int. Ed. 46, 8503 (2007). 10.1002/anie.200701915
12. W. N. Lipscomb, Acc. Chem. Res. 6, 257 (1973). 10.1021/ar50068a001
13. B. Kiran, G. G. Kumar, M. T. Nguyen, A. K. Kandalam, and P. Jena, Inorg. Chem. 48, 9965 (2009). 10.1021/ic901410h
14. T. B. Tai, D. J. Grant, M. T. Nguyen, and D. A. Dixon, J. Phys. Chem. A 114, 994 (2009). 10.1021/jp9085848
15. T. B. Tai, N. M. Tam, and M. T. Nguyen, Chem. Phys. Lett. 530, 71 (2012). 10.1016/j.cplett.2012.01.039
16. T. B. Tai, A. Ceulemans, and M. T. Nguyen, Chem.-Eur. J. 18, 4510 (2012). 10.1002/chem.201104064
17. F. Li, P. Jin, D. E. Jiang, L. Wang, S. B. Zhang, J. Zhao, and Z. F. Chen, J. Chem. Phys. 136, 074302 (2012). 10.1063/1.3682776
18. B. P. T. Fokwa and M. Hermus, Angew. Chem., Int. Ed. 51, 1702 (2012). 10.1002/anie.201106798
19. Q. Zheng, M. Kohout, R. Gumeniuk, N. Abramchuk, H. Borrmann, Y. Prots, U. Burkhardt, W. Schnelle, L. Akselrud, H. Gu, A. Leithe-Jasper, and Y. Grin, Inorg. Chem. 51, 7472 (2012). 10.1021/ic201978n
20. D. Y. Zubarev and A. I. Boldyrev, Phys. Chem. Chem. Phys. 10, 5207 (2008). 10.1039/b804083d
21. C. Romanescu, T. R. Galeev, W.-L. Li, A. I. Boldyrev, and L.-S. Wang, Angew. Chem., Int. Ed. 50, 9334 (2011). 10.1002/anie.201104166
22. C. Romanescu, T. R. Galeev, W.-L. Li, A. I. Boldyrev, and L.-S. Wang, Acc. Chem. Res. 46 (2), 350-358 (2012). 10.1021/ar300149a
23. W. L. Li, C. Romanescu, T. R. Galeev, Z. A. Piazza, A. I. Boldyrev, and L. S. Wang, J. Am. Chem. Soc. 134, 165 (2012). 10.1021/ja209808k
24. C. Romanescu, T. R. Galeev, A. P. Sergeeva, W. L. Li, L. S. Wang, and A. I. Boldyrev, J. Organomet. Chem. 721-722, 148 (2012). 10.1016/j.jorganchem.2012. 07.050
25. K. Ito, Z. Pu, Q. S. Li, and P. V. R. Schleyer, Inorg. Chem. 47, 10906 (2008). 10.1021/ic800993b
26. Z. F. Pu, K. Ito, P. V. Schleyer, and Q. S. Li, Inorg. Chem. 48, 10679 (2009). 10.1021/ic901377h
27. K. Exner and P. V. Schleyer, Science 290, 1937 (2000). 10.1126/science.290.5498.1937
28. Z. X. Wang and P. V. Schleyer, Science 292, 2465 (2001). 10.1126/science.1060000
29. R. Islas, T. Heine, K. Ito, P. V. R. Schleyer, and G. Merino, J. Am. Chem. Soc. 129, 14767 (2007). 10.1021/ja074956m
30. Q. Luo, Sci. China, Ser. B: Chem. 51, 607 (2008). 10.1007/s11426-008- 0073-9
31. Q. Y. Wu, Y. P. Tang, and X. H. Zhang, Sci. China, Ser. B: Chem. 52, 288 (2009). 10.1007/s11426-009-0049-4
32. B. B. Averkiev and A. I. Boldyrev, Russ. J. Gen. Chem. 78, 769 (2008). 10.1134/S1070363208040361
33. C. Q. Miao, J. C. Guo, and S. D. Li, Sci. China, Ser. B: Chem. 52, 900 (2009). 10.1007/s11426-009-0086-z
34. J. C. Guo, W. Z. Yao, Z. Li, and S. D. Li, Sci. China, Ser. B: Chem. 52, 566 (2009). 10.1007/s11426-009-0058-3
35. H. J. Zhai, C. Q. Miao, S. D. Li, and L. S. Wang, J. Phys. Chem. A 114, 12155 (2010). 10.1021/jp108668t
36. T. R. Galeev, C. Romanescu, W. L. Li, L. S. Wang, and A. I. Boldyrev, Angew. Chem., Int. Ed. 51, 2101 (2012). 10.1002/anie.201107880
37. W. L. Li, C. Romanescu, Z. A. Piazza, and L. S. Wang, Phys. Chem. Chem. Phys. 14, 13663 (2012). 10.1039/c2cp42218b
38. L. S. Wang, H. S. Cheng, and J. W. Fan, J. Chem. Phys. 102, 9480 (1995). 10.1063/1.468817
39. L. S. Wang and H. Wu, in Advances in Metal and Semiconductor Clusters, edited by, M. A. Duncan, (JAI Press, Greenwich, CT, 1998), Vol. 4, pp. 299-343.
40. J. Akola, M. Manninen, H. Häkkinen, U. Landman, X. Li, and L.-S. Wang, Phys. Rev. B 60, R11297 (1999). 10.1103/PhysRevB.60.R11297
41. W. Huang and L. S. Wang, Phys. Rev. Lett. 102, 153401 (2009). 10.1103/PhysRevLett.102.153401
42. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16533 (1996). 10.1103/PhysRevB.54.16533
43. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
44. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
45. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). 10.1063/1.448975
46. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. S. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model. 47, 1045 (2007). 10.1021/ci600510j
47. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
48. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
49. -.
50. J. Cizek, Adv. Chem. Phys. 14, 35 (1969). 10.1002/9780470143599.ch2
51. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
52. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
53. P. J. Knowles, C. Hampel, and H. J. Werner, J. Chem. Phys. 99, 5219 (1993). 10.1063/1.465990
54. H. Koch and P. Jorgensen, J. Chem. Phys. 93, 3333 (1990). 10.1063/1.458814
55. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993). 10.1063/1.464746
56. H. Koch, R. Kobayashi, A. S. de Meras, and P. Jorgensen, J. Chem. Phys. 100, 4393 (1994). 10.1063/1.466321
57. M. Kallay and J. Gauss, J. Chem. Phys. 121, 9257 (2004). 10.1063/1.1805494
58. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision B.01, Gaussian, Inc., Wallingford, CT, 2009.
59. M. U. Varetto, Molekel 5.4.0.8 (Swiss National Supercomputing Centre, Manno, Switzerland, 2009).
60. B. Cordero, V. Gómez, A. E. Platero-Prats, M. Revés, J. Echeverría, E. Cremades, F. Barragánand, and S. Alvarez, Dalton Trans. 2008, 2832. 10.1039/b801115j
61. See I. B. Bersuker, Chem. Rev. 101, 1067 (2001); 10.1021/cr0004411
62. I. B. Bersuker, Chem. Rev. 113, 1351 (2013). The pseudo-Jahn-Teller effect is the only source of instability and distortions of high-symmetry configurations of polyatomic systems in nondegenerate states, and it contributes essentially to the instability of degenerate states. 10.1021/cr300279n