Effects of an interannular bridge on spectral and electronic properties of bis(cyclopentadienyl)- and bis(indenyl)zirconium (IV) complexes

Organometallics

Volumn 21, Issue 3, 2002, Pages 541-545

  Wieser, Ulrich ^a   Schaper, Frank ^a   Brintzinger, Hans Herbert ^a   Mäkelä, Nora I ^b   Knuuttila, Hilkka R ^b   Leskelä, Markku ^c  

^a UNIVERSITY OF KONSTANZ   (Germany)

^b BOREALIS POLYMERS OY   (Finland)

^c UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHARGE TRANSFER; CHEMICAL BONDS; COMPLEXATION; CONFORMATIONS; COORDINATION REACTIONS; CRYSTALLOGRAPHY; ELECTRONIC PROPERTIES; MOLECULAR ORIENTATION; ULTRAVIOLET SPECTROSCOPY; ZIRCONIUM COMPOUNDS;

LIGANDS; MOLECULAR ORBITALS (MO);

ORGANOMETALLICS;

EID: 0000216354     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om010770z     Document Type: Article

References (39)

1. Wieser, U.; Babushkin, D.; Brintzinger, H. H. Organometallics, in press.
2. Kaminsky, W.; Engehausen, R.; Zoumis, K.; Spaleck, W.; Rohrmann, J. Makromol. Chem. 1992, 193, 1643.
3. Mäkelä, N. I.; Knuuttila, H. R.; Linnolahti, M.; Pakkanen, T. A. J. Chem. Soc., Dalton Trans. 2001, 91.
4. Recent UV/vis spectroscopic studies on the activation of zirconocene-based catalyst systems by aluminum- or boron-based cocatalysts: Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1998, 799, 1451. Coevoet, D.; Cramail, H.; Deffieux, A.; Mladenov, C.; Pedeutour, J. N.; Peruch, F. Polym. Int. 1999, 48, 257. Pedeutour, J. N.; Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1999, 200, 1215. Ferreira, M. L.; Belelli, P. G.; Damiani, D. E. Macromol. Chem. Phys. 2001, 202, 495;. Wieser, U.; Brintzinger, H. H. In Organometallic Catalysts and Olefin Polymerization, Blom, R., Follestad, A., Rytter, E., Tilset, M., Ystenes, M., Eds.; Springer-Verlag: Berlin, 2001; p 3.
5. Recent UV/vis spectroscopic studies on the activation of zirconocene-based catalyst systems by aluminum- or boron-based cocatalysts: Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1998, 799, 1451. Coevoet, D.; Cramail, H.; Deffieux, A.; Mladenov, C.; Pedeutour, J. N.; Peruch, F. Polym. Int. 1999, 48, 257. Pedeutour, J. N.; Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1999, 200, 1215. Ferreira, M. L.; Belelli, P. G.; Damiani, D. E. Macromol. Chem. Phys. 2001, 202, 495;. Wieser, U.; Brintzinger, H. H. In Organometallic Catalysts and Olefin Polymerization, Blom, R., Follestad, A., Rytter, E., Tilset, M., Ystenes, M., Eds.; Springer-Verlag: Berlin, 2001; p 3.
6. Recent UV/vis spectroscopic studies on the activation of zirconocene-based catalyst systems by aluminum- or boron-based cocatalysts: Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1998, 799, 1451. Coevoet, D.; Cramail, H.; Deffieux, A.; Mladenov, C.; Pedeutour, J. N.; Peruch, F. Polym. Int. 1999, 48, 257. Pedeutour, J. N.; Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1999, 200, 1215. Ferreira, M. L.; Belelli, P. G.; Damiani, D. E. Macromol. Chem. Phys. 2001, 202, 495;. Wieser, U.; Brintzinger, H. H. In Organometallic Catalysts and Olefin Polymerization, Blom, R., Follestad, A., Rytter, E., Tilset, M., Ystenes, M., Eds.; Springer-Verlag: Berlin, 2001; p 3.
7. Recent UV/vis spectroscopic studies on the activation of zirconocene-based catalyst systems by aluminum- or boron-based cocatalysts: Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1998, 799, 1451. Coevoet, D.; Cramail, H.; Deffieux, A.; Mladenov, C.; Pedeutour, J. N.; Peruch, F. Polym. Int. 1999, 48, 257. Pedeutour, J. N.; Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1999, 200, 1215. Ferreira, M. L.; Belelli, P. G.; Damiani, D. E. Macromol. Chem. Phys. 2001, 202, 495;. Wieser, U.; Brintzinger, H. H. In Organometallic Catalysts and Olefin Polymerization, Blom, R., Follestad, A., Rytter, E., Tilset, M., Ystenes, M., Eds.; Springer-Verlag: Berlin, 2001; p 3.
8. Recent UV/vis spectroscopic studies on the activation of zirconocene-based catalyst systems by aluminum- or boron-based cocatalysts: Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1998, 799, 1451. Coevoet, D.; Cramail, H.; Deffieux, A.; Mladenov, C.; Pedeutour, J. N.; Peruch, F. Polym. Int. 1999, 48, 257. Pedeutour, J. N.; Coevoet, D.; Cramail, H.; Deffieux, A. J. Macromol. Chem. Phys. 1999, 200, 1215. Ferreira, M. L.; Belelli, P. G.; Damiani, D. E. Macromol. Chem. Phys. 2001, 202, 495;. Wieser, U.; Brintzinger, H. H. In Organometallic Catalysts and Olefin Polymerization, Blom, R., Follestad, A., Rytter, E., Tilset, M., Ystenes, M., Eds.; Springer-Verlag: Berlin, 2001; p 3.
9. Hoffman, R. J. Chem. Phys. 1963, 39, 1397.
10. 2 complexes by the EHMO method (Lauher, J. W.; Hoffmann, R. J. Am. Chem. Soc. 1976, 98, 1729) agree remarkably well with those of a more recent study by the Fenske-Hall SCF method (Zhu, L.; Kostic, N. M. J. Organomet. Chem. 1987, 335, 395).
11. 2 complexes by the EHMO method (Lauher, J. W.; Hoffmann, R. J. Am. Chem. Soc. 1976, 98, 1729) agree remarkably well with those of a more recent study by the Fenske-Hall SCF method (Zhu, L.; Kostic, N. M. J. Organomet. Chem. 1987, 335, 395).
12. 3 HOMO-LUMO energy gaps calculated for various substituted zirconocene complexes were too high by ca. 6 eV at the Hartree-Fock level (6-31G*) and by ca. 0.6 eV at the B3LYP/ 6-31G* level.
13. 2-bisector planes requires little energy (Burger, P.; Diebold, J.; Gutmann, S.; Hund, H. U.; Brintzinger, H. H. Organometallics 1992, 11, 1319. Brintzinger, H. H.; Prosenc, M. H.; Schaper, F.; Weeber, A.; Wieser, U. J. Mol. Struct. 1999, 409).
14. 2-bisector planes requires little energy (Burger, P.; Diebold, J.; Gutmann, S.; Hund, H. U.; Brintzinger, H. H. Organometallics 1992, 11, 1319. Brintzinger, H. H.; Prosenc, M. H.; Schaper, F.; Weeber, A.; Wieser, U. J. Mol. Struct. 1999, 409).
15. Corey, J. Y.; Zhu, X. H.; Brammer, L.; Rath, N. P. Acta Crystallogr., Sect. C 1995, 51, 565.
16. Repo, T.; Klinga, M.; Mutikainen, L.; Su, Y.; Leskelä, M.; Polamo, M, Acta Chem. Scand. 1996, 50, 1116.
17. 2, when φ is increased from 80 to 150° (cf. Figure 3).
18. Herrmann, W. A.; Rohrmann, J.; Herdtweck, E.; Spaleck, W.; Winter, A. Angew. Chem., Int. Ed. Engl. 1989, 28, 1511.
19. Bruce, M. R. M.; Sclafani, A.; Tyler, D. R. Inorg. Chem. 1988, 25, 2546. Harrigan, R. W.; Hammond, G. S.; Gray, H. B. J. Organomet. Chem. 1974, 81, 79.
20. Bruce, M. R. M.; Sclafani, A.; Tyler, D. R. Inorg. Chem. 1988, 25, 2546. Harrigan, R. W.; Hammond, G. S.; Gray, H. B. J. Organomet. Chem. 1974, 81, 79.
21. Richardson, D. E.; Alameddin, N. G.; Ryan, M. P.; Hayes, T.; Eyler, J. R.; Siedle, A. R. J. Am. Chem. Soc. 1996, 118, 11244.
22. Heyn, B.; Hilpert, B.; Kreisel, G.; Schreer, H.; Walther, D. Anorganische Synthesechemie, Ein Integriertes Praktikum; Springer-Verlag: Berlin, 1986; p 84.
23. Jordan, R. F.; LaPointe, R. E.; Bradley, P. K.; Baenzinger, N. Organometallics 1989, 8, 2892.
24. Courtot, P.; Pichon, R.; Salaun, J. Y.; Toupet, L. Can. J. Chem. 1991, 69, 661.
25. Schwemlein, H.; Brintzinger, H. H. J. Organomet. Chem. 1983, 254, 69.
26. Köpf, H.; Klouras, N. Monatsh. Chem. 1981, 112, 887.
27. Bajgur, C. S.; Tikkanen, W. R.; Petersen, J. L. Inorg. Chem. 1985, 24, 2539.
28. Samuel, E.; Setton, R. J. Organomet. Chem. 1985, 4, 156. Rausch, M. D.; Moriarty, K. J.; Atwood, J. L.; Hunter, W. J. J. Organomet. Chem. 1987, 327, 39.
29. Samuel, E.; Setton, R. J. Organomet. Chem. 1985, 4, 156. Rausch, M. D.; Moriarty, K. J.; Atwood, J. L.; Hunter, W. J. J. Organomet. Chem. 1987, 327, 39.
30. Wild, F. R. W. P.; Wasiucionek, M. Huttner, G.; Brintzinger, H. H. Organomet. Chem. 1985, 288, 63.
31. Ewen, J. A.; Haspeslagh, L.; Elder, M. J.; Atwood, J. L.; Zhang, H.; Cheng, H. N. In Transition Metals and Organometallics as Catalysts for Olefin Polymerization; Kaminsky, W., Sinn, H., Eds.; 1988, p 281.
32. Spaleck, W.; Antberg, M.; Rohrmann, J.; Winter, A.; Bachmann, B.; Kiprof, P.; Behm, J.; Herrmann, W. A. Angew. Chem., Int. Ed. Engl. 1992, 31, 1347.
33. Spaleck, W.; Küber, F.; Winter, A.; Rohrmann, J.; Bachmann, B.; Antberg, M.; Dolle, V.; Pauls, E. F. Organometallics 1994, 13, 954. Stehling, U.; Diebold, J.; Kirsten, R.; Röll, W.; Brintzinger, H. H.; Jüngling, S.; Mühlhaupt, R.; Langhauser, F. Organometallics 1994, 13, 964.
34. Spaleck, W.; Küber, F.; Winter, A.; Rohrmann, J.; Bachmann, B.; Antberg, M.; Dolle, V.; Pauls, E. F. Organometallics 1994, 13, 954. Stehling, U.; Diebold, J.; Kirsten, R.; Röll, W.; Brintzinger, H. H.; Jüngling, S.; Mühlhaupt, R.; Langhauser, F. Organometallics 1994, 13, 964.
35. Hey-Hawkins, E.; Lindenberg, F. Z. Naturforsch., B 1993, 48, 951.
36. Janiak, C.; Versteeg, U.; Lange, K. C. H.; Weimann, R.; Hahn, E. J. Organomet. Chem. 1995, 501, 219.
37. Buhl, M.; Hopp, G.; von Philipshorn, W.; Beck, S.; Prosenc, M.-H.; Rief, U.; Brintzinger, H. H. Organometallics 1996, 15, 778.
38. Piemontesi, F.; Camurati, I.; Resconi, L.; Balboni, D.; Sironi, A.; Moret, M.; Zeigler, R.; Piccolrovazzi, N. Organometallics 1995, 14, 1256.
39. Schneider, N.; Schaper, F.; Schmidt, K.; Kirsten, R.; Geyer, A.; Brintzinger, H. H. Organometallics 2000, 19, 3597.