Site chirality as a messenger in chain-end stereocontrolled propene polymerization

Journal of the American Chemical Society

Volumn 124, Issue 45, 2002, Pages 13368-13369

  Milano, Giuseppe ^a   Cavallo, Luigi ^a   Guerra, Gaetano ^a  

^a UNIVERSITY OF SALERNO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

PROPYLENE;

ARTICLE; CALCULATION; CHIRALITY; CONFORMATIONAL TRANSITION; ENERGY; MODEL; POLYMERIZATION; STEREOCHEMISTRY;

EID: 0037073233     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja026675e     Document Type: Article

References (15)

1. Matsui, S.; Mitani, M.; Saito, J.; Tohi, Y.; Makio, H.; Matsukawa, N.; Takagi, Y.; Tsuru, K.; Nitabaru, M.; Nakano, T.; Tanaka, H.; Kashiwa, N.; Fujita, T. J. Am. Chem. Soc. 2001, 123, 6847.
2. (a) Tian, J.; Coates, G. W. Angew. Chem., Int. Ed. 2000, 39, 3626.
3. (b) Tian, J.; Hustad, P. D.; Coates, G. W. J. Am. Chem. Soc. 2001, 123, 5134.
4. (a) Saito, J.; Mitani, M.; Mohri, J.; Ishii, S.; Yoshida, Y.; Matsugi, T.; Kojoh, S.; Kashiwa, N.; Fujita, T. Chem. Lett. 2001, 576.
5. (b) Mitani, M.; Furuyama, R.; Mohri, J.; Saito. J.; Ishii, S.; Terao, H.; Kashiwa, N.; Fujita, T. J. Am. Chem, Soc. 2002, 124, 7888.
6. Saito, J.; Mitani, M.; Onda, M.; Mohri, J. I.; Ishii, S. I.; Yoshida, Y.; Nakano, T.; Tanaka, H.; Matsugi, T.; Kojoh, S. I.; Kashiwa, N.; Fujita, T. Macromol. Rapid Commun. 2001, 22, 1072.
7. Lamberti, M.; Pappalardo, D.; Zambelli, A.; Pellecchia, C. Macromolecules 2002, 35, 658.
8. Hustad, P. H.; Tian, J.; Coates, G. W. J. Am. Chem. Soc. 2002, 124, 3614.
9. Zambelli, A.; Tosi, C.; Sacchi, C. Macromolecules 1972, 5, 649.
10. Guerra, G.; Corradini, P.; Pucciariello, R. Macromolecules 1985, 18, 2030.
11. The models based on QM/MM calculations as implemented in the ADF package were used (see: Woo, T. K.; Cavallo, L.; Ziegler, T. Theor. Chem. Acc. 1998, 100, 307). Details can be found in the Supporting Infomation.
12. (a) Corradini, P.; Guerra, G. Prog. Polym. Sci. 1991, 16, 329.
13. (b) Corradini, P.; Cavallo, L.; Guerra, G. Top. Stereochem., in press.
14. The fluxionality of similar (neutral) complexes was investigated experimentally (Bei, X.; Swenson, D. C.; Jordan, R. F. Organometallics 1997, 16, 3282) and resulted in ΔG‡ close to 15 kcal/mol. Preliminary QM/MM calculations on the monomer coordinated species suggest that the binding energy of the N-donor is slightly lower than 15 kcal/mol (Cavallo, L. 224th ACS National Meeting, August 2002, Boston, MA).
15. The fluxionality of similar (neutral) complexes was investigated experimentally (Bei, X.; Swenson, D. C.; Jordan, R. F. Organometallics 1997, 16, 3282) and resulted in ΔG‡ close to 15 kcal/mol. Preliminary QM/MM calculations on the monomer coordinated species suggest that the binding energy of the N-donor is slightly lower than 15 kcal/mol (Cavallo, L. 224th ACS National Meeting, August 2002, Boston, MA).