Relativistic scalar and spin-orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re2(CO) 8(μ-BiPh)2] and [Re2(CO)8(μ- BiPh2)2] clusters

Polyhedron

Volumn 30, Issue 5, 2011, Pages 846-850

  Schott, Eduardo ^a   Zárate, Ximena ^a   Arratia Pérez, Ramiro ^a  

^a UNIVERSIDAD ANDRÉS BELLO   (Chile)

Author keywords

Bismuth; ELF; NICS; Relativistic DFT; Rhenium

Indexed keywords

EID: 79952007498     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2010.12.022     Document Type: Article

References (35)

1. Q.S. Li, and Q. Jin J. Phys. Chem. A 127 2004 855
2. A. Datta, and S.K. Pati J. Am. Chem. Soc. 127 2005 3496
3. Z.H. Li, D. Moran, K.N. Fan, and P.V. Schleyer J. Phys. Chem. A 109 2005 3711
4. K.K. Laali, S. Hupertz, A.G. Temu, and S.E. Galembeck Org. Biomol. Chem. 3 2005 2319
5. L. Alvarado-Soto, R. Ramírez-Tagle, and R. Arratia-Pérez Chem. Phys. Lett. 467 2008 94
6. A. Muñoz-Castro, D. Mac-Leod Carey, and R. Arratia-Pérez Chem. Phys. Lett. 474 2009 290
7. A. Tsipis Phys. Chem. Chem. Phys. 11 2009 8244
8. P.V. Schleyer, C. Maerker, A. Dransfeld, H. Jiao, and N.J.R. Hommes J. Am. Chem. Soc. 118 1996 6317
9. Z. Chen, C. Wannere, C. Corminboeuf, R. Puchta, and P.V. Schleyer Chem. Rev. 105 2005 3842
10. A. Tsipis, I. Depastas, E. Karagiannis, and C. Tsipis J. Comp. Chem. 31 2009 431
11. P.V. Schleyer Chem. Rev. 105 2005 3433
12. C. Wannere, C. Corminboeuf, Z. Wang, M. Wodrich, R. King, and P.V. Schleyer J. Am. Chem. Soc. 127 2005 5701
13. A.I. Boldyrev, and L.-S. Wang Chem. Rev. 105 2005 3716
14. T. Höltzl, N. Veldeman, T. Veszprémi, P. Lievens, and M.T. Nguyen Chem. Phys. Lett. 469 2009 304
15. X.W. Li, W.T. Pennington, and G.H. Robinson J. Am. Chem. Soc. 117 1995 7578
16. Y. Xie, P.R. Schreiner, H.F. Schaefer, X.W. Li, and G.H. Robinson J. Am. Chem. Soc. 18 1996 10635
17. R. Arratia-Perez, and L. Hernandez-Acevedo J. Chem. Phys. 118 2003 7425
18. L. Alvarado-Soto, R. Ramírez-Tagle, and R. Arratia-Pérez J. Phys. Chem. A (Lett.) 113 2009 1671
19. A. Muñoz-Castro, D. MacLeod Carey, and R. Arratia-Pérez J. Phys. Chem. A 114 2010 666
20. R.D. Adams, and W.C. Pearl Inorg. Chem. 48 2009 9519
21. H. Gaspard-Illoughmane, and C. LeRoux Eur. J. Org. Chem. 2004 2517
22. A. Oussaid, and B. Garrigues Phosphorus, Sulfur Silicon Relat. Elem. 177 2002 825
23. R. Raja, R.D. Adams, D.A. Blom, W.C. Pearl, E. Gianotti, and J.M. Thomas Langmuir 25 2009 7200
24. Amsterdam Density Functional (ADF) code, Release 2008, Vrije Universiteit, Amsterdam, The Netherlands.
25. G. Velde, F.M. Bickelhaupt, S.J.A. Gisberger, C. Fonseca, E.J. Baerends, J.G. Snijders, and T.J. Ziegler Comput. Chem. 22 2001 931
26. E. Lenthe, E.J. Baerends, and J.G. Snijders J. Chem. Phys. 101 1994 9783
27. J.G. Snijder, E.J. Baerends, and P. Vernooijs At. Nucl. Data Table 26 1982 483
28. W. Kohn, and L. Sham J. Phys. Rev. 140 1965 A1133
29. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1990 1200
30. A.D. Becke Phys. Rev. A. 38 1988 3098
31. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B. 46 1992 6671
32. Y. Zhang, A. Wu, X. Xu, and Y. Yan Chem. Phys. Lett. 421 2006 383
33. A.D. Becke, and K.E. Edgecombe J. Chem. Phys. 92 1990 5397
34. E.A. Paukshtis Infrared Spectroscopy in Heterogeneous Acid-Base Catalysis [in Russian] 1992 Nauka Novosibirsk
35. G.F. Koster, J.O. Dimmock, R.G. Wheeler, and H. Statz Properties of the Thirty-Two Point Groups 1963 MIT Press Cambridge, MA