Bonding aspects of P-heterocyclic carbene transition metal complexes. A computational assessment

Journal of Organometallic Chemistry

Volumn 690, Issue 24-25, 2005, Pages 6068-6078

  Jacobsen, Heiko ^a,b  

^a KemKom ^*  (Germany)

^b Tulane University   (United States)

Author keywords

Bond analysis; Density functional calculations; Heterocyclic carbenes; Transition metal complexes

Indexed keywords

CATALYSTS; CHEMICAL BONDS; ELECTROSTATICS; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

BOND ANALYSIS; DENSITY-FUNCTIONAL CALCULATIONS; HETEROCYCLIC CARBENES; TRANSITION-METAL COMPLEXES;

COMPLEXATION;

EID: 27744455964     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2005.07.112     Document Type: Article

References (66)

1. A.J. Arduengo III, R.L. Harlow, and M. Kline J. Am. Chem. Soc. 113 1991 361 363
2. A.J. Arduengo III, H.V.R. Dias, R.L. Harlow, and M. Kline J. Am. Chem. Soc. 114 1992 5530 5534
3. A.J. Arduengo III Acc. Chem. Res. 32 1999 913 921
4. D. Bourissou, O. Guerret, F.P. Gabbai, and G. Bertrand Chem. Rev. 100 2000 39 91
5. J.F. Britten, C.J.L. Lock, and Z.X. Wang Acta Crystallogr., Sect. C 48 1992 1600 1603
6. A.J. Arduengo III, S.F. Gamper, J.C. Calabrese, and F. Davidson Organometallics 12 1993 3405 3409
7. A.J. Arduengo, S.F. Gamper, J.C. Calabrese, and F. Davidson J. Am. Chem. Soc. 116 1994 4391 4394
8. T.M. Trnka, and R.H. Grubbs Acc. Chem. Res. 34 2001 18 29
9. L. Jafarpour, and S.P. Nolan Adv. Organomet. Chem. 46 2001 181 222
10. W.A. Herrmann Angew. Chem., Int. Ed. Engl. 41 2002 1290 1309
11. H. Kaur, F.K. Zinn, E.D. Stevens, and S.P. Nolan Organometallics 23 2004 1157 1160
12. M.R. Fructos, T.R. Belderrain, M.C. Nicasio, S.P. Nolan, H. Kaur, M.M. Díaz-Requejo, and P.J. Peréz J. Am. Chem. Soc. 126 2004 10846 10847
13. M.V. Baker, P.J. Barnard, S.K. Brayshaw, J.L. Hickey, B.W. Skelton, and A.H. White Dalton Trans. 2005 37 43
14. H.A.J. Wang, C.S. Vasam, T.Y.R. Tsai, S.H. Chen, A.H.H. Chang, and I.J.B. Lin Organometallics 24 2005 486 493
15. P. de Frémont, N.M. Scott, E.D. Stevens, and S.P. Nolan Organometallics 24 2005 2411 2418
16. I.J.B. Lin, and C.S. Vasam Comment Inorg. Chem. 25 2004 75 129
17. J.K. Huang, E.D. Stevens, S.P. Nolan, and J.L. Petersen J. Am. Chem. Soc. 121 1999 2674 2678
18. R. Dorta, E.D. Stevens, N.M. Scott, C. Costabile, L. Cavallo, C.D. Hoff, and S.P. Nolan J. Am. Chem. Soc. 127 2005 2485 2495
19. M.T. Lee, and C.H. Hu Organometallics 23 2004 976 983
20. M. Tafipolsky, W. Scherer, K. Öfele, G. Artus, B. Pedersen, W.A. Herrmann, and G.S. McGrady J. Am. Chem. Soc. 124 2002 5865 5880
21. C. Heinemann, T. Müller, Y. Apeloig, and H. Schwarz J. Am. Chem. Soc. 118 1996 2023 2038
22. C. Boehme, and G. Frenking J. Am. Chem.Soc. 118 1996 2039 2046
23. W.A. Herrmann, and C. Köcher Angew. Chem., Int. Ed. Engl. 36 1997 2163 2187
24. C. Boehme, and G. Frenking Organometallics 17 1998 5801 5809
25. A.D.D. Tulloch, A.A. Danopoulos, S. Kleinhenz, M.E. Light, M.B. Hursthouse, and G. Eastham Organometallics 20 2001 2027 2031
26. X.L. Hu, Y.J. Tang, P. Gantzel, and K. Meyer Organometallics 22 2003 612 614
27. X.L. Hu, I. Castro-Rodriguez, K. Olsen, and K. Meyer Organometallics 23 2004 755 764
28. D. Nemcsok, K. Wichmann, and G. Frenking Organometallics 23 2004 3640 3646
29. J. Kapp, C. Schade, A.M. El-Nahasa, and P.R. von Schleyer Angew. Chem., Int. Ed. Engl. 35 1996 2236
30. W.W. Schoeller Eur. J. Inorg. Chem. 2000 369 374
31. W.W. Schoeller, D. Eisner, S. Grigoleit, A.B. Rozhenko, and A. Alijah J. Am. Chem. Soc. 122 2000 10115 10120
32. W.W. Schoeller, A.J.B. Rozhenko, and A. Alijah J. Organomet. Chem. 617 2001 435 443
33. A. Fekete, and L. Nyulászi J. Organomet. Chem. 643 2002 278 284
34. W.W. Schoeller, and D. Eisner Inorg. Chem. 43 2004 2585 2589
35. N. Merceron, K. Miqueu, A. Baceiredo, and G. Bertrand J. Am. Chem. Soc. 124 2002 6806 6807
36. K. Miqueu, E. Despagnet-Ayoub, P.W. Dyer, D. Bourissou, and G. Bertrand Chem. Eur. J. 9 2003 5858 5864
37. D. Martin, A. Baceirdo, H. Gornitzka, W.W. Schoeller, and G. Bertrand Angew. Chem., Int. Ed. 44 2005 1700 1703
38. J.C. Slater Phys. Rev. 81 1951 385 390
39. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200 1211
40. A.D. Becke Phys. Rev. A 38 1988 3098 3100
41. J.P. Perdew Phys. Rev. B 33 1986 8822 8824
42. E.J. Baerends, D.E. Ellis, and P. Ros Chem. Phys. 2 1973 41 51
43. L. Versluis, and T. Ziegler J. Chem. Phys. 88 1988 322 328
44. C.F. Guerra, J.G. Snijders, G. te Velde, and E.J. Baerends Theor. Chem. Acc 99 1998 391 403
45. G. te Velde, F.M. Bickelhaupt, E.J. Baerends, C.F. Guerra, S.J.A. Van Gisbergen, J.G. Snijders, and T. Ziegler J. Comput. Chem. 22 2001 931 967
46. E. van Lenthe, R. van Leeuwen, E.J. Baerends, and J.G. Snijders Int. J. Quantum Chem. 57 1996 281 293
47. E. van Lenthe, A. Ehlers, and E.J. Baerends J. Chem. Phys. 110 1999 8943 8953
48. T. Ziegler NATO ASI C 378 1992 367 391
49. H. Jacobsen, and T. Ziegler Comment Inorg. Chem. 17 1995 301 317
50. J.A. Martinho Simões, and J.L. Beauchamp Chem. Rev. 90 1990 629 688
51. H. Jacobsen, H. Berke, S. Döring, G. Kehr, G. Erker, R. Fröhlich, and O. Meyer Organometallics 18 1999 1724 1735
52. F.M. Bickelhaupt, and E.J. Baerends Rev. Comp. Ch. 15 2000 1 86
53. N. Fröhlich, U. Pidun, M. Stahl, and G. Frenking Organometallics 16 1997 442 448
54. W.A. Herrmann, O. Runte, and G. Artus J. Organomet. Chem. 501 1995 C1 C4
55. D.A. Dixon, and A.J. Arduengo III J. Phys. Chem. 95 1991 4180 4182
56. C. Heinemann, and W. Thiel Chem. Phys. Lett. 217 1994 11 16
57. E.J. Baerends, and O.V. Gritsenko J. Phys. Chem. A 101 1997 5383 5403
58. R. Stowasser, and R. Hoffmann J. Am. Chem. Soc. 121 1999 3414 3420
59. N. Kaltsoyannis J. Chem. Soc., Dalton Trans. 1997 1 11
60. R.D. Ernst, J.W. Freeman, L. Stahl, D.R. Wilson, A.M. Arif, B. Nuber, and M.L. Ziegler J. Am. Chem. Soc. 117 1995 5075 5081
61. M. Kaupp, B. Metz, and H. Stoll Angew. Chem., Int. Ed. 39 2000 4607 4609
62. G.A. Bowmaker, H. Schmidbauer, S. Krüger, and N. Rösch Inorg. Chem. 36 1997 1754 1757
63. T. Ramnial, C.D. Abernethy, M.D. Spicer, I.D. McKenzie, I.D. Gay, and J.A.C. Clyburne Inorg. Chem. 42 2003 1391 1393
64. N.P. Mankad, T.G. Gray, D.S. Laitar, and J.P. Sadighi Organometallics 23 2004 1191 1193
65. H. Jacobsen, and T. Ziegler Inorg. Chem. 35 1996 775 783
66. M. Cases, G. Frenking, M. Duran, and M. Solà Organometallics 21 2002 4182 4191