An experimental determination of the Cr-DMB (DMB = 3,3-dimethyl-1-butene) bond energy in Cr(CO)5(DMB): Effects of alkyl substitution on chromium-olefin bond energies in Cr(CO)5(olefin) complexes

Journal of Physical Chemistry A

Volumn 106, Issue 18, 2002, Pages 4651-4660

  Cedeño, David L ^a,b   Weitz, Eric ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b ILLINOIS STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL GROUPS; ALKYL SUBSTITUTION; BOND ENERGY; CHROMIUM OLEFIN COMPLEX; DENSITY FUNCTIONAL THEORY; DIMETHYL BUTENE; ENERGY DECOMPOSITION ANALYSIS; TRANSIENT INFRARED SPECTROSCOPY;

ADDITION REACTIONS; BINDING ENERGY; BUTENES; CHROMIUM; COMPLEXATION; DECOMPOSITION; ENTHALPY; INFRARED SPECTROSCOPY; OLEFINS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS;

CHEMICAL BONDS;

EID: 0037046722     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013912b     Document Type: Article

References (53)

1. Collman, J. P.; Hegedus, L. S.; Norton, J. R.; Finke, R. G. Principles and Applications of Organotransition Chemistry; University Science Books: Mill Valley, CA, 1987.
2. Crabtree, R. H. The Organometallic Chemistry of the Transition Metals; Wiley: New York, 1994; p 107.
3. Yamamoto, A. Organotransition Metal Chemistry; Wiley: New York, 1986.
4. Parshall, G. W.; Ittel, S. D. Homogeneous Catalysis; Wiley: New York, 1992.
5. Dewar, M. J. S. Bull. Chem. Soc. Fr. 1951, 18, C79.
6. Chatt, J.; Duncanson, L. A. J. Chem. Soc. 1963, 2939.
7. Pruchnick, F. P. Organometallic Chemistry of the Transition Elements; Plenum Press: New York, 1990; p 343.
8. MacPhee, J. A.; Panaye, A.; Dubois, J.-E. Tetrahedron 1978, 34, 3553.
9. White, D. P.; Brown, T. L. Inorg. Chem. 1995, 34, 2718.
10. McNamara, B.; Towns, M. H.; Grant, E. R. J. Am. Chem. Soc. 1995, 117, 12254.
11. Yang, G. K.; Peters, K. S.; Vaida, V. Chem. Phys. Lett. 1986, 125, 566.
12. Wang, J.; Weitz, E. J. Phys. Chem. A 2001, 105, 5410.
13. Weitz, E. J. Phys. Chem. 1994, 98, 11256.
14. Seder, T. A.; Church, S. P.; Weitz, E. J. Am. Chem. Soc. 1986, 108, 4721.
15. Ishikawa, Y.; Brown, C. E.; Hackett, P. A.; Rayner, D. M. J. Phys. Chem. 1990, 94, 2404.
16. Jaguar 4.0; Schrödinger, Inc.: Portland, OR, 1999.
17. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
18. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
19. (a) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
20. (b) Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
21. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
22. (a) Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
23. (b) Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1972, 56, 4233.
24. (c) Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1977, 66, 879.
25. (d) Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
26. (e) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
27. (f) Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
28. Deakyne, C. A.; Liebman, J. F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. R., Clark T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley, Chichester, U 1998; Vol. 2, p 1439.
29. Cedeño, D. L.; Weitz, E. J. Phys. Chem. A 2001, 105, 8077.
30. (a) Amsterdam Density Functional, ADF2000.02, SCM; Vrije Universiteit: Vrije, The Netherlands.
31. (b) Baerends, E. J.; Ellis, D. E.; Ros, P., Chem. Phys. 1973, 2, 41.
32. (c) Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
33. (d) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
34. (e) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
35. (a) Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1.
36. (b) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558.
37. (c) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1755.
38. Bickelhaupt, F. M.; Nibbering, N. M.; van Wezenbeek, E. M.; Baerends, E. J. J. Phys. Chem. 1992, 96, 4864.
39. (a) Snijders, G. J.; Baerends, E. J.; Vernooijs, P. At. Data Nucl. Data Tables 1982, 26, 483.
40. (b) Vernooijs, P.; Snijders, G. J.; Baerends, E. J. Slater Type Basis Functions for the whole Periodic System, internal report; Free University of Amsterdam: The Netherlands, 1981.
41. Krijn, J.; Baerends, E. J. Fit Functions in the HFS-Method. Internal report; Free University of Amsterdam: Amsterdam, The Netherlands, 1984.
42. Mulliken, R. S. J. Chem. Phys. 1955, 48, 1833.
43. Wells, J. R.; House, P. G.; Weitz, E. J. Phys. Chem. 1994, 98, 8343.
44. Seder, T. A.; Church, S. P.; Ouderkirk, A. J.; Weitz, E. J. Am. Chem. Soc. 1985, 107, 1432.
45. Fletcher, T. R.; Rosenfeld, R. N. J. Am. Chem. Soc. 1986, 108, 1686.
46. Kelly, J. M.; Bent, D. V.; Hermann, H.; Schulte-Frohlinde, D.; Koerner von Gustorf, E. J. J. Organomet. Chem. 1974, 69, 259.
47. Kelly, J. M.; Long, C.; Bonneau, R. J. Phys. Chem. 1983, 87, 3344.
48. Fischer, H.; Hofmann, J. Chem. Ber. 1991, 124, 981.
49. (a) ref 1, section 3.7;
50. (b) ref 7, p 343.
51. Cedeñno, D. L.; Weitz, E. J. Am. Chem. Soc. 2001, 123, 12857.
52. McNamara, B.; Becher, D. M.; Towns, M. H.; Grant, E. R. J. Phys. Chem. 1994, 98, 4622.
53. Grant, E. Private communication.