Acrylate formation from CO2 and ethylene mediated by nickel complexes: A theoretical study

Organometallics

Volumn 33, Issue 14, 2014, Pages 3657-3668

  Plessow, Philipp N ^a,b   Schäfer, Ansgar ^a   Limbach, Michael ^a,b   Hofmann, Peter ^b  

^a BASF SE   (Germany)

^b UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLIC ACIDS; ESTERS; ETHYLENE; LIGANDS; NICKEL;

ACTIVATION FREE ENERGY; BIDENTATE LIGANDS; ELEVATED TEMPERATURE; NEW MECHANISMS; RING CONTRACTION; ROOM TEMPERATURE; SPONTANEOUS REACTIONS; THEORETICAL STUDY;

CARBON DIOXIDE;

EID: 84904966120     PISSN: 02767333     EISSN: 15206041     Source Type: Journal    
DOI: 10.1021/om500151h     Document Type: Article

References (49)

1. Hoberg, H.; Peres, Y.; Krüger, C.; Tsay, Y. H. Angew. Chem., Int. Ed. Engl. 1987, 26, 771-773
2. Hoberg, H.; Schaefer, D. J. Organomet. Chem. 1983, 251, C51
3. Hoberg, H.; Schaefer, D. J. Organomet. Chem. 1982, 236, C28-C30
4. Graham, D. C.; Mitchell, C.; Bruce, M. I.; Metha, G. F.; Bowie, J. H.; Buntine, M. A. Organometallics 2007, 26, 6784-6792
5. Bruckmeier, C.; Lehenmeier, M. W.; Reichardt, R.; Vagin, S.; Rieger, B. Organometallics 2010, 29, 2199-2202
6. Plessow, P. N.; Weigel, L.; Lindner, R.; Schäfer, A.; Rominger, F.; Limbach, M.; Hofmann, P. Organometallics 2013, 32, 3327-3338
7. Lejkowski, M. L.; Lindner, R.; Kageyama, T.; Bódizs, G. é.; Plessow, P. N.; Müller, I. B.; Schäfer, A.; Rominger, F.; Hofmann, P.; Futter, F.; Schunk, S. A.; Limbach, M. Chem. Eur. J. 2012, 18, 14017-14025
8. Jin, D.; Schmeier, T. J.; Williard, P. G.; Hazari, N.; Bernskoetter, W. H. Organometallics 2013, 32, 2152-2159
9. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
10. Dirac, P. A. M. Proc. R. Soc. London, Ser. A 1929, 123, 714-733
11. Slater, J. C. Phys. Rev. 1951, 81, 385
12. Becke, A. Phys. Rev. A 1988, 38, 3098-3100
13. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249
14. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
15. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824
16. Weigend, F. Phys. Chem. Chem. Phys. 2006, 8, 1057
17. TURBOMOLE V6.4 2012, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.
18. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
19. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396
20. Weigend, F.; Furche, F.; Ahlrichs, R. J. Chem. Phys. 2003, 119, 12753
21. Eshuis, H.; Yarkony, J.; Furche, F. J. Chem. Phys. 2010, 132, 234114
22. Eshuis, H.; Bates, J. E.; Furche, F. Theor. Chem. Acc. 2012, 131, 1084
23. Hättig, C. Phys. Chem. Chem. Phys. 2005, 7, 59-66
24. Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143-152
25. Hellweg, A.; Hättig, C.; Höfener, S.; Klopper, W. Theor. Chem. Acc. 2007, 117, 587-597
26. Eckert, F.; Klamt, A. COSMOtherm, Version C3.0, Release 12.01; COSMOlogic, Leverkusen, Germany, 2012.
27. Eckert, F.; Klamt, A. AlChE J. 2002, 48, 369-385
28. Weigend, F.; Kohn, A.; Hattig, C. J. Chem. Phys. 2002, 116, 3175-3183
29. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
30. gas = -330.7, -324.7 and -336.9 kJ/mol: Linstrom, P. J.,; Mallard, W. G., Eds. NIST Chemistry WebBook, NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg, MD 20899; http://webbook.nist.gov (retrieved March 13, 2014).
31. Bordwell, F. G. Acc. Chem. Res. 1988, 21, 456-463
32. Schwesinger, R.; Schlemper, H.; Hasenfratz, C.; Willaredt, J.; Dambacher, T.; Breuer, T.; Ottaway, C.; Fletschinger, M.; Boele, J.; Fritz, H.; Putzas, D.; Rotter, H. W.; Bordwell, F. G.; Satish, A. V.; Ji, G. Z.; Peters, E. M.; Peters, K.; von Schnering, H. G.; Walz, L. Liebigs Ann. Chem. 1996, 1055-1081
33. Janssen, C. L.; Nielsen, I. M. B. Chem. Phys. Lett. 1998, 290, 423-430
34. Papai, I.; Schubert, G.; Mayer, I.; Besenyei, G.; Aresta, M. Organometallics 2004, 23, 5252-5259
35. Schubert, G.; Papai, I. J. Am. Chem. Soc. 2003, 125, 14847
36. Bernskoetter, W. H.; Tyler, B. T. Organometallics 2011, 30, 520-527
37. Schmeier, T. J.; Nova, A.; Hazari, N.; Maseras, F. Chem. Eur. J. 2012, 18, 6915-27
38. Schmeier, T. J.; Hazari, N.; Incarvito, C. D.; Raskatov, J. A. Chem. Commun. 2011, 1824-1826
39. Wu, J. G.; Hazari, N.; Incarvito, C. D. Organometallics 2011, 30, 3142-3150
40. Johnson, M. T.; Johansson, R.; Kondrashov, M. V.; Steyl, G.; Ahlquist, M. S. G.; Roodt, A.; Wendt, O. F. Organometallics 2010, 29, 3521-3529
41. Wu, J.; Green, J. C.; Hazari, N.; Hruszkewycz, D. P.; Incarvito, C. D.; Schmeier, T. J. Organometallics 2010, 29, 6369-6376
42. Johansson, R.; Jarenmark, M.; Wendt, O. F. Organometallics 2005, 24, 4500-4502
43. Johansson, R.; Wendt, O. F. Dalton Trans. 2007, 4, 488-492
44. Leatherman, M. D.; Svejda, S. A.; Johnson, L. K.; Brookhart, M. J. Am. Chem. Soc. 2003, 125, 3068-3081
45. Fischer, R.; Langer, J.; Malassa, G.; Walther, D.; Gorls, H.; Vaughan, G. Chem. Commun. 2006, 2510
46. Deng, L.; Woo, T. K.; Cavallo, L.; Margl, P. M.; Ziegler, T. J. Am. Chem. Soc. 1997, 119, 6177-6186
47. Jin, D.; Williard, P. G.; Hazari, N.; Bernskoetter, W. H. Chem. Eur. J. 2014, 20, 3205-3211
48. Langer, J.; Walther, D.; Görls, H. J. Organomet. Chem. 2006, 691, 4874-4881
49. Langer, J.; Görls, H.; Fischer, R.; Walther, D. Organometallics 2005, 24, 272-279