A study on the excitations of ligand-to-metal charge transfer in complexes Cp2MCl2 (Cp=π-C5H5, M=Ti, Zr, Hf) by density functional theory

Journal of Organometallic Chemistry

Volumn 678, Issue 1-2, 2003, Pages 156-165

  Wang, Xiaojing ^a   Chen, Lv ^a   Endou, Akira ^a   Kubo, Momoji ^a   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

Density functional theory; Electronic spectrum; Excited state; Ligand to metal charge transfer; Organometallic complexes

Indexed keywords

CHLORIDE; HAFNIUM; LIGAND; METAL; METAL COMPLEX; TITANIUM DERIVATIVE; ZIRCONIUM DERIVATIVE;

ARTICLE; CHEMICAL BINDING; CHEMICAL PARAMETERS; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY; ELECTRON; ENERGY YIELD; OSCILLATORY POTENTIAL; OXIDATION REDUCTION STATE; PHOSPHORESCENCE; SPECTRAL SENSITIVITY; ULTRAVIOLET RADIATION;

EID: 0038779667     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-328X(03)00475-3     Document Type: Article

References (46)

1. Balzani V. Supramolecular Photochemistry 1987 Reidel Dordrecht, Holland
2. Geoffroy G.L. Wrighton M.S. Organometallic Photochemistry 1979 Academic Press New York
3. Roundhill D.M. Photochemistry and Photophysics of Metal Complexes 1994 Academic Press New York
4. Jordan R.F. Adv. Organomet. Chem. 32 1991 325
5. Scaltrito D.V. Thompson D.W. O'Callaghan J.A. Meyer G.J. Coord. Chem. Rev. 208 2000 243
6. Vogler A. Kunkely H. Coord. Chem. Rev. 177 1998 81
7. Kunkely H. Vogler A. J. Am. Chem. Soc. 117 1995 540
8. Rossenaar B.D. Stufkens D.J. Vlcek A. Jr. Inorg. Chim. 35 1996 2902
9. Farrell I.R. Vlcek A.Jr. Coord. Chem. Rev. 208 2000 87
10. Kenney J.W.III Boone D.R. Striplin D.R. Chen Y.-H. Hamar K.B. Organometallics 12 1993 3671
11. Bruce M.R.M. Tyler D.R. Organometallics 4 1985 528
12. Wilkinson G. Birmingham J.M. J. Am. Chem. Soc. 76 1954 4281
13. Clearfield A. Warner D.K. Daldarriaga-Molina C.H. Ropal R. Bernal I. Can. J. Chem. 53 1975 1622
14. Keith P. Cameron T.S. Roger F.A. Stephen C.R. Barry D. Graham R.V. Acta Crystallogr. B 30 1974 2290
15. Atwood J.L. Hunter W.E. Hrncir D.C. Samuel E. Alt H. Rausch M.D. Inorg. Chem. 14 1975 1757
16. Strelets V.V. Coord. Chem. Rev. 114 1992 1
17. Loukova G.V. Babkina O.N. Bazhenova T.A. Bravaya N.M. Strelets V.V. Izv. Acad. Nauk. Ser. Khim. 49 2000 60
18. Loukova G.V. Strelets V.V. J. Organomet. Chem. 606 2000 203
19. Beach N.A. Gray H.B. J. Am. Chem. Soc. 90 1968 5713
20. Vogler A. Kunkely H. Coord. Chem. Rev. 177 1998 81
21. Yam V.W.W. Qi G.Z. Cheung K.K. J. Chem. Soc. Dalton Trans. 1998 1819
22. Yam V.W.W. Qi G.Z. Cheung K.-K. Organometallics 17 1998 5448
23. Loukova G.V. Smirnov V.A. Chem. Phys. Lett. 329 2000 437
24. Petersen J.L. Lichtenberger D.L. Fenske R.F. Dahl L.F. J. Am. Chem. Soc. 97 1975 6433
25. Lauher J.W. Hoffmann R.J. Am. Chem. Soc. 98 1976 1729
26. Arne H. Hans V.V. Kari-Anne O. Miguel M. Carlos Y. Federico P. J. Mol. Struct. 567-568 2001 295
27. Lee J.G. Jeong H.Y. Ko Y.H. Jang J.H. Lee H. J. Am. Chem. Soc. 122 2000 6476
28. Fusco R. Longo L. Masi F. Garbassi F. Macromolecules 30 1997 7673
29. Ferreira M.L. Damiani D.E. Juan A. Comput. Mater. Sci. 9 1998 357
30. Jurg H. Dominik M. Michele P.J. Chem. Phys. 108 1998 4060
31. Condorelli G. Fragala I. Centineo A. Tondello E. J. Organomet. Chem. 87 1975 311
32. Bruce M.R.M. Kenter A. Tyler D. J. Am. Chem. Soc. 106 1984 639
33. Ermler W.C. Lee Y.S. Pitzer K.S. J. Chem. Phys. 70 1979 293
34. Guerra F.C. Snijders J.G. Velde B. Baerends E.J. Theor. Chem. Acc. 99 1998 391
35. Becke A.D. J. Chem. Phys. 98 1993 5648
36. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82 (1985) 270, 284, 299.
37. Perdew J.P. Chevary J.A. Vosko S.H. Jackson K.A. Pederson M.R. Singh D.J. Phys. Rev. A 46 1992 6671
38. Lenthe E.V. Ehlers A.E. Baerends E.J. J. Chem. Phys. 110 1999 8943
39. Gross E.K.U. Dobson J.F. Petersilka M. Density Functional Theory of Time-Dependent Phenomena 1996 Springer New York, Herdelberg
40. Casida M.E. in: Seminario J.M. (Ed.), Time-Dependent Density Functional Response Theory of Molecular System: Theory, Computational Methods, and Functionals in Recent Developments and Applications of Modern Density Functional Theory 1996 Elsevier Amsterdam
41. Ziegler T. Rauk A. Baerends E.J. Theor. Chim. Acta 43 1977 261
42. Portmann S. Luthi H.P. Chimia 54 2000 766
43. Tsai Z.T. Brubaker C.H.Jr. J. Organomet. Chem. 166 1979 199
44. Bruce M.R.M. Sclafani A. Tyler D.R. Inorg. Chem. 25 1986 2546
45. Hirschfeld F.L. Theor. Chim. Acta 44 1977 129
46. Hush N.S. Reimers J.R. Coord. Chem. Rev. 177 1998 37