Oxidative addition of hydrogen halides and dihalogens to Pd. trends in reactivity and relativistic effects

Journal of Physical Chemistry A

Volumn 110, Issue 25, 2006, Pages 7943-7951

  De Jong, G Theodoor ^a   Kovács, Attila ^b   Bickelhaupt, F Matthias ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; HALOGEN COMPOUNDS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

ACTIVATION BARRIERS; ARCHETYPAL OXIDATIVE ADDITION REACTIONS; MOLECULAR ORBITAL; POTENTIAL ENERGY SURFACES (PES);

HYDROGEN INORGANIC COMPOUNDS;

EID: 33746443793     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061501v     Document Type: Article

References (73)

1. 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.
2. Elschenbroich, Ch. A.; Salzer, A. Organometallics: A Concise Introduction; VCH: Weinheim, 1992.
3. Grushin, V. V.; Alper, H. Chem. Rev. 1994, 94, 1047.
4. Amatore, C.; Jutand, A. Acc. Chem. Res. 2000, 33, 314.
5. Luh, T.-Y.; Leung, M.-k.; Wong, K. T. Chem. Rev. 2000, 100, 3187.
6. Ritter, D.; Weisshaar, J. C. J. Am. Chem. Soc. 1990, 112, 6425.
7. Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
8. Casado, A. L.; Espinet, P. Organometallics 1998, 17, 954.
9. Stürmer, R. Angew. Chem. 1999, 111, 3509.
10. Hinrichs, R. Z.; Schroden, J. J.; Davis, H. F. J. Am. Chem. Soc. 2003, 125, 860.
11. de Pater, B. C.; Zijp, E. J.; Frühauf, H.-W.; Ernsting, J. M.; Elsevier, C. J.; Vrieze, K. Organometallics 2004, 23, 269.
12. Espinet, P.; Echavarren, A. Angew. Chem. 2004, 116, 4808.
13. Wang, G.; Chen, M.; Zhou, M. Chem. Phys. Lett. 2005, 412, 46.
14. Lersch, M.; Tilset, M. Chem. Rev. 2005, 105, 2471.
15. Weisshaar, J. C. Acc. Chem. Res. 1993, 26, 213.
16. Carroll, J. J.; Haug, K. L.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1995, 99, 13955.
17. Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A 2000, 104, 1524.
18. Haynes, A.; Maitlis, P. M.; Morris, G. E.; Sunley, G. J.; Adams, H.; Badger, P. W.; Bowers, C. M.; Cook, D. B.; Elliott, P. I. P.; Ghaffar, T.; Green, H.; Griffin, T. R.; Payne, M.; Pearson, J. M.; Taylor, M. J.; Vickers, P. W.; Watt, R. J. J. Am. Chem. Soc. 2004, 126, 2847.
19. Carroll, J. J.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 800.
20. Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952.
21. Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029.
22. Siegbahn, P. E. M. J. Am. Chem. Soc. 1996, 118, 1487.
23. Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1997, 107, 4318.
24. Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418.
25. Torrent, M.; Solá, M.; Frenking, G. Chem. Rev. 2000, 100, 439.
26. Senn, H. M.; Ziegler, T. Organometallics 2004, 23, 2980.
27. Goossen, L. J.; Koley, D.; Hermann, H.; Thiel, W. Chem. Commun. 2004, 2141.
28. Kozuch, S.; Shaik, S.; Jutand, A.; Amatore, C. Chem. Eur. J. 2004, 10, 3072.
29. Diefenbach, A.; Bickelhaupt, F. M. J. Organomet. Chem. 2005, 690, 2191.
30. Diefenbach, A.; de Jong, G. Th.; Bickelhaupt, F. M. Mol. Phys. 2005, 103, 995.
31. Diefenbach, A.; Bickelhaupt, F. M. J. Chem. Phys. 2001, 115, 4030.
32. de Jong, G. Th.; Solà, M.; Visscher, L.; Bickelhaupt, F. M. J. Chem. Phys. 2004, 121, 9982.
33. de Jong, G. Th.; Geerke, D. P.; Diefenbach, A.; Bickelhaupt, F. M. Chem. Phys. 2005, 313, 261.
34. Diefenbach, A.; de Jong, G. Th.; Bickelhaupt, F. M. J. Chem. Theory Comput. 2005, 1, 286.
35. de Jong, G. Th.; Geerke, D. P.; Diefenbach, A.; Solà, M.; Bickelhaupt, F. M. J. Comput. Chem. 2005, 26, 1006.
36. de Jong, G. Th.; Bickelhaupt, F. M. J. Phys. Chem. A 2005, 109, 9685.
37. de Jong, G. Th.; Bickelhaupt, F. M. J. Chem. Theory Comput. 2006, 2, 322.
38. March, J. Advanced Organic Chemistry; McGraw-Hill: Tokyo, 1977.
39. Dedieu, A. Chem. Rev. 2000, 100, 543.
40. Nicolaou, K. C.; Bulger, P. G.; Sariah, D. Angew. Chem. 2005, 117, 4516.
41. Tsuji, J. Palladium reagents and catalysts; Wiley: Chichester, U.K., 1995.
42. Grushin, V. V. Chem. Rev. 1996, 96, 2011.
43. Amatore, C.; Jutand, A.; Meyer, G.; Carelli, I.; Chiarotto, I. Eur. J. Inorg. Chem. 2000, 1855.
44. Beek, J. A. M.; Koten, G. van; Smeets, W. J. J.; Spek, A. L. J. Am. Chem. Soc. 1986, 108, 5010.
45. Koten, G. van. Pure Appl. Chem. 1990, 62, 1155.
46. Bickelhaupt, F. M.; Baerends, E. J.; Ravenek, W. Inorg. Chem. 1990, 29, 350.
47. Bickelhaupt, F. M.; Baerends, E. J. Kohn-Sham density functional theory: Predicting and understanding chemistry. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers Inc.: New York, 2000; Vol. 15, p 1.
48. Nibbering, N. M. M. Adv. Phys. Org. Chem. 1988, 24, 1.
49. Bickelhaupt, F. M. Mass Spectrom. Rev. 2001, 20, 347.
50. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
51. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, Al 133.
52. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
53. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
54. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
55. Baerends, E. J.; et al. Computer code ADF 2005.01; SCM, Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands, 2005.
56. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
57. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
58. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
59. Cizek, J. J. Chem. Phys. 1966, 45, 4256.
60. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
61. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
62. Visscher, L.; Lee, T. J.; Dyall, K. G. J. Chem. Phys. 1996, 105, 8769.
63. Aa, H. J.; Saue, J. T.; Visscher, L. Computer code DIRAC, release 4.0; Syddansk Universitet: Odense, Denmark, 2004.
64. Lévy-Leblond, J. M. Commun. Math. Phys. 1967, 6, 286.
65. Dyall, K. G. J. Chem. Phys. 1994, 100, 2118.
66. Visscher, L. Theor. Chem. Acc. 1997, 98, 68.
67. Kendall, R. A.; Dunning, Th. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
68. Dyall, K. Theor. Chem. Acc. 2002, 108, 335.
69. Visscher, L.; Dyall, K. J. Chem. Phys. 1996, 104, 9040.
70. Visscher, L.; Styszyñski, J.; Nieuwpoort, W. C. J. Chem. Phys. 1996, 105, 1987.
71. NIST Standard Reference Database Number 69, June 2005 Release; Linstrom, P. J., Mallard, W. G., Eds.; http://webbook.nist.gov/chemistry.
72. Kovács, A.; Esterhuysen, C.; Frenking, G. Chem. Eur. J. 2005, 11, 1813.
73. Bickelhaupt, F. M. J. Comput. Chem. 1999, 20, 114.