Mechanistic investigation of platinum-catalysed hydroformylation of propene: A density functional study

Inorganica Chimica Acta

Volumn 363, Issue 9, 2010, Pages 2029-2045

  Bedekovits, Anikó ^a   Kollár, László ^b   Kégl, Tamás ^a  

^a UNIVERSITY OF PANNONIA   (Hungary)

^b UNIVERSITY OF PÉCS   (Hungary)

Author keywords

Density functional calculations; Hydroformylation; Platinum; Reaction mechanism; Regioselectivity

Indexed keywords

ALIPHATIC COMPOUNDS; CARBON MONOXIDE; CHEMICAL ACTIVATION; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; HYDROFORMYLATION; PLATINUM; PROPYLENE; REGIOSELECTIVITY; TIN COMPOUNDS;

ATOMS IN MOLECULES; CARBON MONOXIDE ACTIVATIONS; CHARGE DECOMPOSITION ANALYSIS; DENSITY-FUNCTIONAL STUDY; ELECTRONIC EFFECTS; ELEMENTARY STEPS; NATURAL BOND ORBITAL; REACTION MECHANISM;

PLATINUM COMPOUNDS;

EID: 84962419454     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2009.12.013     Document Type: Article

References (58)

1. Frohning C.D., and Kohlpainter C.W. In: Cornils B., and Herrmann W.A. (Eds). Applied Homogeneous Catalysis with Organometallic Compounds vol. 1 (1996), VCH, Weinheim 29 ff
2. Ojima I., Tsai C.Y., Tzamarioudaki M., and Bonafoux D. The hydroformylation reaction. In: Overman L. (Ed). Organic Reactions (2003), John Wiley and Sons 1-354
3. Consiglio G., Pino P., Flowers L.I., and Pittmann Jr. C.U. J. Chem. Soc., Chem. Commun. (1983) 612
4. Haelg P., Consiglio G., and Pino P. J. Organomet. Chem. 296 (1985) 281
5. Consiglio G., Morandini F., Scalone M., and Pino P. J. Organomet. Chem. 279 (1985) 193
6. Parrinello G., and Stille J.K. J. Am. Chem. Soc. 109 (1987) 7122
7. Kollár L., Bakos J., Tóth I., and Heil B. J. Organomet. Chem. 370 (1989) 257
8. Consiglio G., Nefkens S.C.A., and Borer A. Organometallics 10 (1991) 2046
9. Tóth I., Guo I., and Hanson B. Organometallics 12 (1993) 848
10. Kollár L., Consiglio G., and Pino P. J. Organomet. Chem. 330 (1987) 305
11. Schwager I., and Knifton J.F. J. Catal. 45 (1976) 256
12. Botteghi C., Paganelli S., Schionato A., and Marchetti M. Chirality 3 (1991) 355
13. Botteghi C., Marchetti M., and Paganelli S. In: Beller M., and Bolm C. (Eds). Transition Metals for Organic Synthesis vol. 2 (1998), Wiley-VCH, Weinheim 25 ff
14. Gladiali S., Bayón J.C., and Claver C. Tetrahedron: Asymmetry 6 (1996) 1453
15. Agbossou F., Carpentier J.-F., and Mortreux A. Chem. Rev. 95 (1995) 2485
16. Ungváry F. Hydroformylation - homogeneous. In: Horváth I.T. (Ed). Encyclopedia of Catalysis vol. 3 (2003), Wiley, New York 734-787
17. Huo C., Li Y., Beller M., and Jiao H. Organometallics 22 (2003) 4665
18. Gomez M., Muller G., Sainz D., and Salez J. Organometallics 10 (1991) 4036
19. Scrivanti A., Botteghi C., Toniolo L., and Berton A. J. Organomet. Chem. 344 (1988) 261
20. Tóth I., Elsevier C.J., Kégl T., and Kollár L. Inorg. Chem. 33 (1994) 5708
21. Hay P.J. New J. Chem. 15 (1991) 735
22. Matsubara T., Maseras F., Koga N., and Morokuma K. J. Phys. Chem. 100 (1996) 2573
23. Coussens B.B., Buda F., Overing H., and Meier R.J. Organometallics 17 (1998) 795
24. Koga N., and Morokuma K. Theoretical Aspects of Homogeneous Catalysis vol. 18 (1995), Kluwer Academic Publishers, Dordrecht, Boston, London p. 65
25. Sakaki S., Ogawa M., Musashi Y., and Arai T. J. Am. Chem. Soc. 116 (1994) 7258
26. Creve S., Overing H., and Coussens B.B. Organometallics 18 (1999) 1967
27. Thorn D.L., and Hoffmann R. J. Am. Chem. Soc. 100 (1978) 2079
28. Koga N., Jin S.Q., and Morokuma K. J. Am. Chem. Soc. 110 (1988) 3417
29. Sakaki S., Kitaura K., Morokuma K., and Ohkubo K. J. Am. Chem. Soc. 105 (1983) 2280
30. Rocha W.R., and de Almeida W.B. Int. J. Quantum Chem. 65 (1997) 645
31. Rocha W.R., and de Almeida W.B. Organometallics 17 (1998) 1961
32. Rocha W.R., and de Almeida W.B. J. Comput. Chem. 21 (2000) 668
33. Rocha W.R., and de Almeida W.B. J. Mol. Struct. (Theochem) 17 (2004) 133
34. Alagona G., Ghio C., Lazzaroni R., and Settambolo R. Organometallics 20 (2001) 5394
35. Alagona G., Ghio C., Lazzaroni R., and Settambolo R. Inorg. Chim. Acta 357 (2004) 2980
36. Alagona G., and Ghio C. J. Organomet. Chem. 690 (2005) 2339
37. Rocha W.R., and de Almeida W.B. Int. J. Quantum Chem. 78 (2000) 42
38. Luo X., Tang D., and Li M. Int. J. Quantum Chem. 105 (2005) 108
39. Carbó J.J., Maseras F., Bo C., and van Leeuwen P.W.N.M. J. Am. Chem. Soc. 123 (2001) 7630
40. Decker S.A., and Cundari T.R. J. Organomet. Chem. 635 (2001) 132
41. Huo C., Li Y., Beller M., and Jiao H. Organometallics 23 (2004) 765
42. Huo C., Li Y., Beller M., and Jiao H. Organometallics 24 (2005) 3634
43. Becke A.D. J. Chem. Phys. 98 (1993) 5648
44. Stevens W.J., Basch H., and Krauss M. J. Chem. Phys. 81 (1984) 6026
45. .
46. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., and Montgomery J.A.J. Comput. Chem. 14 (1993) 1347
47. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
48. Glendening E.D., and Streitwieser A. J. Chem. Phys. 100 (1994) 2900
49. Glendening E.D. J. Am. Chem. Soc. 118 (1996) 2473
50. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154
51. .
52. S.I. Gorelsky, aomix: Program for Molecular Orbital Analysis, University of Ottawa, 2009, .
53. Gorelsky S.I., and Lever A.B.P. J. Organomet. Chem. 635 (2001) 187
54. Miertus S., Scrocco E., and Tomasi J. Chem. Phys. 55 (1981) 117
55. Zierkiewicz W., and Privalov T. Dalton Trans. (2006) 1867
56. Tang D., Qin S., Su Z., and Hu C. Organometallics 26 (2007) 33
57. Matsubara T., Koga N., Ding Y., Musaev D.G., and Morokuma K. Organometallics 16 (1997) 1065
58. Dapprich S., and Frenking G. J. Phys. Chem. 99 (1995) 9352