Oxidative addition of methane and benzene C-H bonds to rhodium center: A DFT study

Chemical Physics Letters

Volumn 431, Issue 4-6, 2006, Pages 385-389

  Bi, Siwei ^a   Zhang, Zhenwei ^a   Zhu, Shufen ^a  

^a QUFU NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHEMICAL BONDS; OXIDATION; PROBABILITY DENSITY FUNCTION; RHODIUM; THERMODYNAMIC PROPERTIES;

ANTIBONDING; HYDRIDE ALKYL COMPLEX; RHODIUM CENTER;

METHANE;

EID: 33750630988     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.09.049     Document Type: Article

References (44)

1. Benson S.W. Thermochemical Kinetics (1968), Wiley, New York p. 309
2. Jones W.D., and Feher F.J. Acc. Chem. Res. 22 (1989) 91
3. Janowicz A.H., and Bergman R.G. J. Am. Chem. Soc. 104 (1982) 352
4. Janowicz A.H., and Bergman R.G. J. Am. Chem. Soc. 105 (1983) 3929
5. For reviews, see:. Parshall G.W. Acc. Chem. Res. 8 (1975) 113
6. Bergman R.G. Science 223 (1984) 902
7. Janowicz A.H., Perima R.A., Buchanan J.M., Kovac C.A., Struker J.M., Wax M.J., and Bergman R.G. Pure. Appl. Chem. 56 (1984) 13
8. Hill C.L. Activation and Functionalization of Alkanes (1989), Wiley, New York
9. Halpern J. Inorg. Chim. Acta 100 (1985) 41
10. Ephritikhine M. New. J. Chem. 10 (1986) 9
11. Jones W.D., and Feher F.J. Acc. Chem. Res. 22 (1989) 91
12. Ryabov A.D. Chem. Rev. 90 (1990) 403
13. Davies J.A., Watson P.L., Liebman J.F., and Greenberg A. Selective Hydrocarbon Activation, Principles and Progress (1990), VCH Publishers, Inc., New York
14. Bergman R.G. J. Organomet. Chem. 400 (1990) 273
15. Koga N., and Morokuma K. Chem. Rev. 91 (1991) 823
16. Ziegler T. Chem. Rev. 91 (1991) 651
17. Bergman R.G. Adv. Chem. Series 230 (1992) 211
18. Wasserman E.P., Moore C.B., and Bergman R.G. Science 255 (1992) 315
19. Crabtree R.H. Angew. Chem., Int. Ed. Engl. 32 (1993) 789
20. Schroder D., and Schwarz H. Angew. Chem., Int. Ed. Engl. 34 (1995) 1937
21. Lees A.J., and Purwoko A.A. Coord. Chem. Rev. 132 (1994) 155
22. Amdtsen B.A., Bergman R.G., Mobley T.A., and Peterson T.H. Acc. Chem. Res. 28 (1995) 154
23. Ziegler T. Can. J. Chem. 73 (1995) 743
24. Arndtsen B.A., and Bergman R.G. Science 270 (1995) 1970
25. Lohrenz J.C., and Jacobsen H. Angew. Chem., Int. Ed. Engl. 35 (1996) 130
26. Niu S., and Hall M.B. Chem. Rev. 100 (2000) 353
27. Siegbahn P.E.M., and Blomberg R.A. Chem. Rev. 100 (2000) 421
28. Saillard J.Y., and Hoffmann R. J. Am. Chem. Soc. 106 (1984) 2006
29. Dedieu A. Chem. Rev. 100 (2000) 543
30. Torrent M., Sola M., and Frenking G. Chem. Rev. 100 (2000) 439
31. Frenking G., and Frohlich N. Chem. Rev. 100 (2000) 717
32. Loew G.H., and Harris D.L. Chem. Rev. 100 (2000) 407
33. Alonso J. Chem. Rev. 100 (2000) 637
34. Harrison J.F. Chem. Rev. 100 (2000) 679
35. Cramer C.S. Essentials of Computational Chemistry. Theories and Models (2002), Wiley, New York
36. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
37. Wadt W.R., and Hay P.J. J. Chem. Phys. 82 (1985) 284
38. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
39. Hehre W., Radom J.L., Schleyer P.V.R., and Pople J.A. Ab initio Molecular Orbital Theory (1986), Wiley, New York
40. Huzinaga S. Gaussian Basis Sets for Molecular Calculations (1984), Elsevier Science, Amsterdam
41. Chem. Rev. 100 (2000) 351-818. The whole issue is devoted to computational transition metal chemistry.
42. Gonza' lez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154
43. Gonza' lez C., and Schlegel H.B. J. Chem. Phys. 94 (1990) 5523
44. Frisch M.J., et al. Gaussian 98, Revision A.9 (1998), Gaussian, Inc., Pittsburgh, PA