Electron-withdrawing effects on metal-olefin bond strengths in Ni(PH3)2(CO)(C2XnH4-n), X = F, Cl; n = 0 - 4: A DFT study

Journal of Physical Chemistry A

Volumn 107, Issue 41, 2003, Pages 8763-8773

  Schlappi, Darin N ^a   Cedeño, David L ^a  

^a ILLINOIS STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRON WITHDRAWING EFFECTS; METAL-OLEFIN BOND STRENGTHS;

BINDING ENERGY; BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; DISSOCIATION; ELECTRONIC PROPERTIES; HALOGEN COMPOUNDS; OLEFINS; PROBABILITY DENSITY FUNCTION;

NICKEL COMPOUNDS;

EID: 0242365455     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0357572     Document Type: Article

References (52)

1. Parshall, G. W. Homogeneous Catalysis - The Applications and Chemistry of Catalysis by Soluble Transition Metals; Wiley-Interscience: New York, 1980.
2. Collman, J. P.; Hegedus, L. S.; Norton, J. R.; Finke, R. G. Principles and Applications of Organotransition Metal Chemistry; University Science Books: MIll Valley, CA, 1987.
3. Pruchnick, F. P. Organometallic Chemistry of the Transition Elements; Plenum: New York, 1990.
4. Catalytic Asymmetric Synthesis, 2nd ed.; Ojima, I., Ed.; Wiley-VCH: New York, 2000.
5. Crabtree, R. H. The Organometallic Chemistry of Transition Metals, 3rd ed.; Wiley: New York, 2001.
6. Grevels, F. W.; Lindemann, M.; Benn, R., Goddard, R.; Krueger, C. Z. Naturforsch., B: Anorg. Chem., Org. Chem. 1980, 35B, 1298.
7. Kazlauskas, R. J.; Wrighton, M. S. J. Am. Chem. Soc. 1982, 104, 6005.
8. Miller, M. E.; Grant, E. R. J. Am. Chem. Soc. 1984, 106, 4635.
9. Wuu, Y. M.; Bentsen, J. G.; Brinkley, C. G.; Wrighton, M. S. Inorg. Chem. 1987, 26, 530.
10. Barnhardt, T. M.; McMahon, R. J. J. Am. Chem. Soc. 1992, 114, 5434.
11. Maxwell, J. L.; Brown, K. C.; Bartley, D. W.; Kodadek, T. Science 1992, 256, 1544.
12. Long, G. T.; Wang, W.; Weitz, E. J. Am. Chem. Soc. 1995, 117, 12810.
13. Szymańska-Buzar, T.; Jaroszewski, M.; Wilgocki, M.; Ziółkowski, J. J. J. Mol. Catal. A 1996, 112, 203.
14. Long, G. T.; Weitz, E. J. Am. Chem. Soc. 2000, 122, 1431.
15. Carpentier, J.-F.; Wu, Z.; Lee, C. W.; Stroemberg, S.; Cristopher, J. N.; Jordan, R. F. J. Am. Chem. Soc. 2000, 122, 7750.
16. Dewar, M. J. S. Bull. Chem. Soc. Fr. 1951, 18, C71.
17. Chatt, J.; Duncanson, L. A. J. Chem. Soc. 1953, 2939.
18. Mingos, D. M. P. J. Organomet. Chem. 2001, 635, 1.
19. Pruchnick, F. P. Organometallic Chemistry of the Transition Elements; Plenum: New York, 1987. p 343.
20. Crabtree, R. H. The Organometallic Chemistry of Transition Metals, 3rd ed.; Wiley: New York, 2001. p 116.
21. Cramer, R. J. Am. Chem. Soc. 1967, 89, 4621.
22. Tolman, C. A. J. Am. Chem. Soc. 1974, 96, 2780.
23. Cedeño, D. L.; Weitz, E. J. Am. Chem. Soc. 2001, 123, 12857.
24. Desmarais, N.; Adamo, C.; Panunzi, B.; Barone, V.; Giovannitti, B. Inorg. Chim. Acta 1995, 238, 159.
25. Nunzi, F.; Sgamelotti, A.; Re, N.; Floriani, C. J. Chem. Soc., Dalton Trans. 1999, 3487.
26. Cedeño, D. L.; Weitz, E.; Bérces, A. J. Phys. Chem. A 2001, 105, 8077.
27. Jaguar 4.1; Schrödinger, Inc.: Portland, OR, 1991-2000.
28. All methods use the Slater local exchange functional: Slater, J. C. Quantum Theory of Molecules and Solids, Vol. 4: The Self-Consistent Field for Molecules and Solids; McGraw-Hill: New York, 1974.
29. B3LYP uses a three-parameter hybrid method by Becke: Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
30. All methods use the gradient correction to exchange by Becke: Becke, A. D. Phys. Rev. A 1988, 38, 3098.
31. BP86 and BLYP use the local correlation functional by Perdew and Zunger: Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
32. B3LYP uses the VWN local correlation: Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
33. BLYP and B3LYP use the LYP gradient-corrected correlation functional: (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
34. (b) Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
35. BP86 uses the gradient-corrected correlation functional by Perdew: (a) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
36. (b) Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
37. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
38. (a) Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. von R. J. Comput. Chem. 1983, 4, 294.
39. (b) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
40. (c) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
41. (d) McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
42. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 1996.
43. Turner, J. J.; Simpson, M. B.; Poliakoff, M.; Maier II, W. B. J. Am. Chem. Soc. 1983, 105, 3898.
44. Stevens, A. E.; Feigerle, C. S.; Lineberger, W. C. J. Am. Chem. Soc. 1982, 104, 5026.
45. Brown, C. E.; Mitchell, S. A.; Hackett, P. A. Chem. Phys. Lett. 1992, 191, 175.
46. Cedeño, D. L.; Weitz, E.; Bérces, A. J. Phys. Chem. A 2001, 105, 3773.
47. Cheng, P. T.; Cook, C. D.; Koo, C. H.; Nyburg, S. C.; Shiomi, M. T. Acta Crystallogr. B 1971, 27, 1904.
48. Krüger, C.; Tsay, Y.-H. Cryst. Struct. Commun. 1974, 3, 455.
49. Collman, J. P.; Hegedus, L. S.; Norton, J. R.; Finke, R. G. Principles and Applications of Organotransition Metal Chemistry; University Science Books: Mill Valley, CA, 1987. p. 150.
50. Frenking, G.; Pidun, U. J. Chem. Soc., Dalton Trans. 1997, 1653.
51. Cedeño, D. L.; Weitz, E. J. Phys. Chem. A 2002, 106, 4651.
52. Massera, C.; Frenking, G. Organometallics 2003, 22, 2758.