The luminescent [Mo6X8(NCS)6]2- (X = Cl, Br, I) clusters?: A computational study based on time-dependent density functional theory including spin-orbit and solvent-polarity effects

Chemical Physics Letters

Volumn 455, Issue 1-3, 2008, Pages 38-41

  Ramirez Tagle, Rodrigo ^a   Arratia Pérez, Ramiro ^a  

^a UNIVERSIDAD ANDRÉS BELLO   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHALCOGENIDES; COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; RHENIUM; SOLVENTS;

CHALCOGENIDE CLUSTERS; SOLVENT-POLARITY EFFECTS;

MOLYBDENUM COMPOUNDS;

EID: 40849130740     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.02.037     Document Type: Article

References (35)

1. Gray H.B., and Maverick A.W. Science 214 (1981) 1201
2. Maverick A.W., and Gray H.B. J. Am. Chem. Soc. 103 (1981) 1298
3. Maverick A.W., Najdzionek J.S., Mackenzle D., Nocera D.G., and Gray H.B. J. Am. Chem. Soc. 105 (1983) 1878
4. Zietlow T.C., Hopkins M.D., and Gray H.B. Inorg. Chem. 57 (1985) 112
5. Saito Y., Tanaka H.K., Sasaki Y., and Azumi T. J. Phys. Chem. 89 (1985) 4413
6. Jackson J.A., Turro C., Newsham M.D., and Nocera D.G. J. Phys. Chem. 94 (1990) 4500
7. Jackson J.A., Newsham M.D., Worsham C., and Nocera D. Chem. Mater. 8 (1996) 558
8. Ghosh R.N., Baker G.L., Ruud C., and Nocera D.G. Appl. Phys. Lett. 75 (1999) 2885
9. Arratia-Pérez R., and Hernández-Acevedo L. J. Chem. Phys. 110 (1999) 2529
10. Arratia-Pérez R., and Hernández-Acevedo L. J. Chem. Phys. 111 (1999) 168
11. Arratia-Pérez R., and Hernández-Acevedo L. J. Chem. Phys. 118 (2003) 7425
12. Hernández-Acevedo L., and Arratia-Pérez R. J. Chil. Chem. Soc. 48 (2003) 125
13. Yoshimura T., Ishizaka S., Umakoshi K., Sasaki Y., Kim H.B., and Kitamura N. Chem. Lett. (1999) 697
14. Yoshimura T., et al. Inorg. Chem. 42 (2003) 4857
15. Kobayashi N., Ishizaka S., Yoshimura T., Kim H.-B., Sasaki Y., and Kitamura N. Chem. Lett. (2000) 234
16. Yoshimura T., Ishizaka S., Kim H.-B., Kitamura N., Naumov N.G., Sokolov M., and Fedorov E.V. Chem. Lett. (1999) 1121
17. Guilbaud C., Deluzet A., Domercq B., Molicie P., Coulon C., Boubekeur K., and Batail P. J. Chem. Soc. Chem. Commun. (1999) 1867
18. Gray T.G., Rudzinski C.M., Nocera D.G., and Holm R.H. Inorg. Chem. 38 (1999) 5932
19. Gabriel J.P., Boubekeur K., Uriel S., and Batail P. Chem. Rev. 101 (2001) 2037
20. Kitamura N., Ueda Y., Ishizaka S., Yamada K., Aniya M., and Sasaki Y. Inorg. Chem. 44 (2005) 6308
21. Amsterdam Density Functional (ADF) Code, Release 2007, Vrije Universiteit, Amsterdam, The Netherlands.
22. Van Lenthe E., Baerends E.J., and Snijders G. J. Chem. Phys. 101 (1994) 9783
23. Te Velde G., Bickelhaupt F.M., Van Gisberger S.J.A., Fonseca Guerra C., Baerends E.J., Snijders J.G., and Ziegler T.J. Comput. Chem. 22 (2001) 931
24. Verluis L., and Ziegler T. J. Chem. Phys. 88 (1988) 322
25. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
26. Schipper P.R.T., Gritsenko O.V., van Gisbergen S.J.A., and Baerends E.J. J. Chem. Phys. 112 (2000) 1344
27. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
28. Wang F., Ziegler T., van Lenthe E., van Gisbergen S., and Baerends E.J. J. Chem. Phys. 122 (2005) 204103
29. Klamt A., and Jonas V. J. Chem. Phys. 105 (1996) 9972
30. Klamt A. J. Phys. Chem. 99 (1995) 2224
31. Guirauden A., Johansen Ib., Batail P., and Coulon C. Inorg. Chem. 32 (1993) 2446
32. Sismsek M.K., Bublitz D., and Preetz W. Z. anorg.allg.Chem. 623 (1997) 1885
33. Hohling M., Sismsek M.K., and Preetz W. Z. anorg.allg.Chem. 624 (1998) 1171
34. P. Batail, A.-L. Barréz, S. Leroy-Lhez, R. Ramirez-Tagle, R. Arratia-Pérez, preparation.
35. Hirata S., and Head-Gordon M. Chem. Phys. Lett. 314 (1999) 291