Spin-orbite effects on the aromaticity of the Re3X 92- (X = CI, Br) cluster ions

Journal of Physical Chemistry A

Volumn 113, Issue 9, 2009, Pages 1671-1673

  Alvarado Soto, Leonor ^a   Ramírez Tagle, Rodrigo ^a   Arratia Pérez, Ramiro ^a  

^a UNIVERSIDAD ANDRÉS BELLO   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATICITY; CLUSTER IONS; D ORBITALS; RING CURRENTS; SPIN-ORBIT EFFECTS; SPINORS;

BENZENE; ORBITS; SPIN DYNAMICS;

AROMATIZATION;

EID: 63849145496     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8100909     Document Type: Article

References (25)

1. Kuznetsov, A. E.; Boldyrev, A. I.; Li, X.; Wang, L. S. J. Am. Chem. Soc. 2001, 123, 8825.
2. Phillips, A. D.; Power, P. P. J. Cluster Sci. 2002, 13, 569.
3. Li, X. W.; Pennington, W. T.; Robinson, G. H. J. Am. Chem. Soc. 1995, 117, 7578.
4. Xie, Y.; Schreiner, P. R.; Schaefer, H. F., Ill; Li, X. W.; Robinson, G. H. J. Am. Chem. Soc. 1996, 118, 10635.
5. Li, X.; Kuznetkov, A. E.; Zhang, H.; Boldyrev, A. I.; Wang, L. Science 2001, 291, 859.
6. Huang, X.; Zhai, H. J.; Kiran, B.; Wang, L. S. Angew. Chem., Int. Ed. 2005, 44, 7251.
7. von Rague Schleyer, P.; Maerker, C; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. J. Am. Chem. Soc. 1996, 118, 6317.
8. Chen, Z.; Corminboeuf, C; Heine, T.; Bohmann, J.; von Rague Schleyer, P. J. Am. Chem. Soc. 2003, 125, 13930.
9. Boldyrev, A. I.; Wang, L. S. Chem. Rev. 2005, 105, 3716.
10. Chen, Z.; Wannere, C; Corminboeuf, C; Puchta, R.; von Rague Schleyer, P. Chem. Rev. 2005, 105, 3842.
11. Bursten, B. E.; Cotton, F. A.; Green, J. C; Seddon, E. A.; Stanley, G. G. J. Am. Chem. Soc. 1980, 102, 955.
12. Amsterdam Density Functional (ADF) Code, Release 2007; Vrije Universiteit: Amsterdam, The Netherlands.
13. Van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
14. Te Velde, G.; Bickelhaupt, F. M.; Van Gisberger, S. J. A.; Fonseca Guerra, C; Baerends, E. J.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
15. Verluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
16. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
17. Zhang, Y.; Wu, A.; Xu, X.; Yan, Y. Chem. Phys. Lett. 2006, 421, 383.
18. Bertrand, J. A.; Cotton, F. A.; Dollase, W. A. Inorg. Chem. 1963, 2, 1166.
19. Cotton, F. A.; Lippard, S. J. Inor. Chem. 1965, 4, 59.
20. Li, X. W.; Pennington, W. T.; Robinson, G. H. J. Am. Chem. Soc. 1995, 117, 7578.
21. Xie, Y.; Schreiner, P. R.; Schaefer, H. F., Ill; Li, X. W.; Robinson, G. H. J. Am. Chem. Soc. 1996, 18, 10635.
22. Alvarado-Soto, L.; Ramirez-Tagle, R.; Arratia-Perez, R. Chem. Phys. Lett. 2008, 467, 94.
23. 5/2 (1.8380).
24. David, J.; Alvarez-Thon, L.; Arratia-Perez, R; Seppelt, K. Phys. Rev. A 2008, 77, 034502.
25. Bast, R., Juselius, J., Saue, T. Chem. Phys. 2008, in press.