Variation in Charge-Transfer Photochemistry Clarified by a CASSCF/MR-CCI Comparative Study of the Low-Lying Excited States of M(R)(CO)3(H-DAB) (M = Mn, R = H, Methyl, Ethyl; M = Re, R = H; DAB = 1,4-Diaza-1,3-butadiene)

Inorganic Chemistry

Volumn 37, Issue 22, 1998, Pages 5816-5822

  Guillaumont, D ^a   Wilms, M P ^b   Daniel, C ^a   Stufkens, D J ^b  

^a UNIVERSITÉ DE STRASBOURG   (France)

^b Institute of Molecular Chemistry   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000017244     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic9802552     Document Type: Article

References (41)

1. Stufkens, D. J. Comments Inorg. Chem. 1992, 13, 359.
2. Rossenaar, B. D.; van der Graaf, T.; van Eldik, R.; Langford, C. H.; Stufkens, D. J.; Vlček, A., Jr. Inorg. Chem. 1994, 33, 2865.
3. Rossenaar, B. D.; Kleverlaan, C. J.; Stufkens, D. J.; Oskam, A. J. Chem. Soc., Chem. Commun. 1994, 63.
4. van Outersterp, J. W. M.; Stufkens, D. J.; Vlček, A., Jr. Inorg. Chem. 1995, 34, 5183.
5. Rossenaar, B.; Lindsay, E.; Stufkens, D. J.; Vlček, A., Jr. Inorg. Chim. Acta 1996, 250, 5.
6. Rossenaar, B. D.; George, M. W.; Johnson, F. P. A.; Stufkens, D. J.; Turner, J. J.; Vlček, A., Jr. J. Am. Chem. Soc. 1995, 117, 11582.
7. Rossenaar, B. D.; Kleverlaan, C. J.; van de Ven, M. C. E.; Stufkens, D. J.; Vlček, A., Jr. Chem. Eur. J. 1996, 2, 228.
8. Rossenaar, B. D.; Stufkens, D. J.; Oskam, A.; Fraanje, J.; Goubitz, K. Inorg. Chim. Acta 1996, 247, 215.
9. Aarnts, M. P.; Stufkens, D. J.; Wilms, M. P.; Baerends, E. J.; Vlček, A., Jr.; Clark, I. P.; George, M. W.; Turner, J. J. Chem. Eur. J. 1996, 2, 1556.
10. Aarnts, M. P.; Wilms, M. P.; Peelen, K.; Fraanje, J.; Goubitz, K.; Hartl, F.; Stufkens, D. J.; Baerends, E. J.; Vlcek, A., Jr. Inorg. Chem. 1996, 35, 5468.
11. Daniel, C.; Matsubara, T.; Stor, G. Coord. Chem. Rev. 1994, 132, 63.
12. Finger, K.; Daniel, C. J. Chem. Soc. Chem. Commun. 1995, 63, Guillaumont, D.; Daniel, C. Coord. Chem. Rev., in press.
13. Finger, K.; Daniel, C. J. Chem. Soc. Chem. Commun. 1995, 63, Guillaumont, D.; Daniel, C. Coord. Chem. Rev., in press.
14. Finger, K.; Daniel, C. J. Am. Chem. Soc. 1995, 117, 12322.
15. Kleverlaan, C. J.; Stufkens, D. J.; Clark, I. P.; George, M. W.; Turner, J. J.; Martino, D. M.; van Willigen, H.; Vlček, A., Jr. Submitted to J. Am. Chem. Soc.
16. Schmidt, G. S.; Paulus, H.; van Eldik, R.; Elias, H. Inorg. Chem. 1988, 27, 3211.
17. McNeill. E. A.; Schöler, F. R. J. Am. Chem. Soc. 1977, 99, 6243.
18. Rossenaar, B. D.; Kleverlaan, C. J.; van de Ven, M. C. E.; Stufkens, D. J.; Oskam, A.; Fraanje, J.; Goubitz, K. J. Organomet. Chem. 1995, 493, 153.
19. Guillaumont, D.; Daniel, C. Chem. Phys. Lett. 1996, 257, 1.
20. Daniel, C.; Heitz, M. C.; Manz, J.; Ribbing, C. J. Chem. Phys. 1995, 102 (2), 905. Heitz, M. C.; Ribbing, C.; Daniel, C. J. Chem. Phys. 1997, 106 (4), 1421.
21. Daniel, C.; Heitz, M. C.; Manz, J.; Ribbing, C. J. Chem. Phys. 1995, 102 (2), 905. Heitz, M. C.; Ribbing, C.; Daniel, C. J. Chem. Phys. 1997, 106 (4), 1421.
22. McCusker, J. K. 12th ISPPCC, Colchester, VT, 1997.
23. 23
24. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
25. Raffenetti, R. C.; Bardo, R. D.; Ruedenberg, K. In "Energy Structure and Reactivity"; Smith, D. W., Mc Rae, W. B., Eds.; Wiley: New York, 1973; p 164.
26. Huzinaga, S. Approximate Atomic Functions: technical report; University of Alberta, Canada, 1971.
27. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
28. Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
29. Bergner. A.; Dolg, M.; Kuechle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431.
30. Siegbahn, P. E. M.; Almlöf, J.; Heiberg, A.; Roos, B. O. J. Chem. Phys. 1981, 74, 2384.
31. 30 by Daniel, C.; Spéri, M.; Rohmer, M. M.
32. Ernenwein, R.; Rohmer, M. M.; Bénard, M. Comput. Phys. Commun. 1990, 58, 305; Wiest, R.; Demuynck, J.; Bénard, M.; Rohmer, M. M.; Ernenwein, R. Comput. Phys. Commun. 1991, 62, 107.
33. Ernenwein, R.; Rohmer, M. M.; Bénard, M. Comput. Phys. Commun. 1990, 58, 305; Wiest, R.; Demuynck, J.; Bénard, M.; Rohmer, M. M.; Ernenwein, R. Comput. Phys. Commun. 1991, 62, 107.
34. Pitzer, R. J. Chem. Phys. 1973, 58, 3111.
35. Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Karström, G.; Kellö, V.; Lindh, R.; Malmqvist, P.-Å.; Noga, J.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Siegbahn, P. E. M.; Urban, M.; Widmark, P.-O. MOLCAS-3.0; University of Lund: Sweden.
36. Hachey, M. R. J.; Daniel, C. Inorg. Chem. 1998, 37 (6), 1387.
37. Guillaumont, D. Ph.D. Thesis, Strasbourg, France, 1998.
38. This basis set is made from the (13, 7, 5) set of ref 36 by adding one s function (exponent 0.2732) and two p functions (exponents 0.2021 and 0.065 16) and replacing the last d function with two d functions (exponents 0.2584 and 0.082 31).
39. Hyla-Kryspin, I.; Demuynck, J.; Strich, A.; Bénard, M. J. Chem. Phys. 1981, 75, 3954.
40. Guillaumont, D.; Finger, K.; Hachey, M. R. J.; Daniel, C. Coord. Chem. Rev. 1998, 171, 439.
41. Ribbing, C. Daniel, C. J. Chem. Phys. 1994, 100, 6591.