Mechanism for stereoblock isotactic CO/styrene copolymerization promoted by aryl α-diimine Pd(II) catalysts: A DFT study

Organometallics

Volumn 28, Issue 11, 2009, Pages 3212-3217

  Carfagna, Carla ^a   Gatti, Giuseppe ^a   Paoli, Paola ^b   Rossi, Patrizia ^b  

^a UNIVERSITY OF URBINO   (Italy)

^b UNIVERSITY OF FLORENCE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ACHIRAL LIGANDS; ATACTIC; COPOLYMERIZATION REACTIONS; DFT STUDY; DIIMINE; ISOTACTIC; METHYLSTYRENE; MODEL COMPOUND; POLYKETONES;

COPOLYMERIZATION; DENSITY FUNCTIONAL THEORY; KETONES; PALLADIUM;

PALLADIUM COMPOUNDS;

EID: 66349111928     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om8011322     Document Type: Article

References (26)

1. Carfagna, C.; Gatti, G.; Martini, D.; Pettinari, C. Organometallics 2001, 20, 2175.
2. Binotti, B.; Carfagna, C.; Gatti, G.; Martini, D.; Mosca, L.; Pettinari, C. Organometallics 2003, 22, 1115.
3. Binotti, B.; Carfagna, C.; Zuccaccia, C.; Macchioni, A. Chem. Commun. 2005, 92.
4. Binotti, B.; Cardaci, G.; Carfagna, C.; Zuccaccia, C.; Macchioni, A. Chem.-Eur. J. 2007, 13, 1570.
5. Brookhart, M.; Wagner, M. I.; Balavoine, G. G. A.; Haddou, H. A. J. Am. Chem. Soc. 1994, 116, 3641.
6. Bartolini, S.; Carfagna, C.; Musco, A. Macromol. Rapid Commun. 1995, 16, 9.
7. Reetz, M. T.; Haderlein, G.; Angermund, K. J. Am. Chem. Soc. 2000, 122, 996.
8. Carfagna, C.; Gatti, G.; Mosca, L.; Passeri, A.; Paoli, P.; Guerri, A. Chem. Commun. 2007, 4540.
9. Atactic copolymers were also obtained with analogous Pd complexes bearing meta-substituted aryl-BIAN ligands.
10. Scarel, A.; Axet, M. R.; Amoroso, F.; Ragaini, F.; Elsevier, C. J.; Holuigue, A.; Carfagna, C.; Mosca, L.; Milani, B. Organometallics 2008, 27, 1486.
11. Carfagna, C.; Formica, M.; Gatti, G.; Musco, A.; Pierleoni, A. J. Chem. Soc., Chem. Commun. 1998, 1113.
12. Allen, F. H. Acta Crystallogr., Sect. B 2002, 58, 380.
13. Drent, E.; Budzelaar, P. H. M. Chem. Rev. 1996, 96, 663.
14. Fusto, M.; Giordano, F.; Orabona, I.; Ruffo, F. Organometallics 1997, 16, 5981.
15. Rix, F. C.; Brookhart, M.; White, P. S. J. Am. Chem. Soc. 1996, 118, 4746.
16. Klyne, W.; Prelog, V. Experentia 1960, 16, 521.
17. The mean Mullikan atomic charges on the styrene carbon atoms, which are-0.38e and-0.14e on C(9) and C(10), respectively, closely reflect those in the unbound styrene moiety (-0.407e on C(9) and-0.138e on C(10)). For a discussion of the interplay between steric and electronic effects, see also: (a) Carfagna, C.; Gatti, G.; Mosca, L.; Paoli, P.; Guerri, A. Helv. Chim. Acta 2006, 89, 1660.
18. Consiglio, G. Chimia 2001, 55, 809.
19. 3 1/1 (v/v) at 308 K.
20. Aeby, A.; Gsponer, A.; Consiglio, G. J. Am. Chem. Soc. 1998, 120, 11000.
21. Unpublished results of our laboratory.
22. Frisch, H. L.; Mallows, C. L.; Heatley, F.; Bovey, F. A. Macromolecules 1968, 1, 533.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
24. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
25. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
26. Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Al-Laham, M. A.; Shiirlay, W. A.; Mantzaris, J. J. Chem. Phys. 1998, 89, 2193.