On the origin of diastereofacial selectivity in the interaction of β-pinene with rhodium carbonyl: A density functional study

Journal of Molecular Structure: THEOCHEM

Volumn 816, Issue 1-3, 2007, Pages 109-117

  Silva, Valber D ^a   Dos Santos, E N ^b   Gusevskaya, Elena V ^b   Rocha, Willian R ^b  

^a DEPARTAMENTO DE QUÍMICA FUNDAMENTAL   (Brazil)

^b FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

Density functional theory; Diastereofacial selectivity; Hydroformylation

Indexed keywords

EID: 34447630470     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.04.005     Document Type: Article

References (33)

1. Swift K.A.D. Top. Catal. 27 (2004) 143
2. Monteiro J.L.F., and Veloso C.O. Top. Catal. 27 (2004) 169
3. Erman W.E. Chemistry of the Monoterpenes: An Encyclopedic Handbook (1985), Marcel Dekker, New York
4. Chalk A.J. In: Rylander P.N., Greenfield H., and Augustine R.L. (Eds). Catalysis of Organic Reactions vol. 22 (1988), Marcel Dekker, New York 43
5. Ciprés I., Kalck Ph., Park D.-C., and Serein-Spirau F. J. Mol. Catal. 66 (1991) 399
6. Dos Santos E.N., Pittman Jr. C.U., and Toghiani H. J. Mol. Catal. 83 (1993) 51
7. Azzaroni F., Biscarini P., Bordoni S., Longoni G., and Venturini E. J. Organomet. Chem. 508 (1996) 59
8. Barros H.J.V., Ospina M.L., Arguello E., Rocha W.R., Gusevskaya E.V., and Dos Santos E.N. J. Organomet. Chem. 671 (2003) 150
9. Soulantica K., Sirol S., Koinis S., Pneumatikakis G., and Kalck P. J. Organomet. Chem. 498 (1995) C10
10. Sirol S., and Kalck Ph. New J. Chem. 21 (1997) 1129
11. Gusevskaya E.V., Dos Santos E.N., Augusti R., Dias A.O., and Foca C.M. J. Mol. Catal. A 152 (2000) 15
12. Kalck Ph., and Urrutigoi{dotless}̈ty M. Coord. Chem. Rev. 248 (2004) 2193
13. See for example:. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford Univ. Press, Oxford
14. Becke A.D. Phys. Rev. A 38 (1988) 3098
15. Perdew J.P. Phys. Rev. B 33 (1986) 8822
16. Perdew J.P. Phys. Rev. B 34 (1986) 7406
17. Stegmann R., and Frenking G. Organometallics 17 (1998) 2089
18. Rocha W.R., and De Almeida W.B. Int. J. Quantum Chem. 78 (2001) 42
19. Silva V.D., Dias R.P., and Rocha W.R. Chem. Phys. Lett. 439 (2007) 69
20. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
21. Frenking G., Antes I., Böhme M., Dapprich S., Ehlers A.W., Jonas V., Neuhaus A., Otto M., Stegmann R., Veldkamp A., and Vyboishchikov S.F. Rev. Comput. Chem. 8 (1996) 63
22. Ditchfield R., Hehre W.J., and Pople J.A. J. Chem. Phys. 54 (1971) 724
23. Hehre W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
24. Peng C.Y., and Schlegel H.B. Israel J. Chem. 33 (1993) 449
25. Dapprich S., and Frenking G. J. Phys. Chem. 99 (1995) 9352
26. Antes I., and Frenking G. Organometallics 14 (1995) 4263
27. Dapprich S., and Frenking G. Angew. Chem. Int. Ed. Engl. 34 (1995) 354
28. Frenking G., and Pidun U. J. Chem. Soc. Dalton Trans. (1997) 1653
29. Szilagyi R.K., and Frenking G. Organometallics 16 (1997) 4807
30. Gaussian 98, Revision A.6. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
31. Reed A.E., Curtis L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
32. Brookhart M., and Green M.L.H. J. Organomet. Chem. 250 (1983) 395
33. Popelier P.L.A., and Logothetis G. J. Organomet. Chem. 555 (1998) 101