Remote metal-arene π bonding in organometallic complexes: A DFT study

Collection of Czechoslovak Chemical Communications

Volumn 72, Issue 5-6, 2007, Pages 703-714

  Costa, Paulo J ^a   Calhorda, Maria José ^a   Pregosin, Paul S ^b  

^a UNIVERSITY OF LISBON   (Portugal)

^b LABORATORY OF INORGANIC CHEMISTRY   (Switzerland)

Author keywords

Arene complexes; Binap; DFT calculations; Energy decomposition analysis (EDA); Half sandwich complexes; Molybdenum; Phosphine ligands; Rhodium; Ruthenium

Indexed keywords

EID: 34548014511     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc20070703     Document Type: Article

References (45)

1. Knobler C. B., Marder T. B., Mizusawa E. A., Teller R. G., Long J. A., Behnken P. E., Hawthorne M. F.: J. Am. Chem. Soc 1984, 106, 2990.
2. Cheng T.-Y., Szalda D. J., Bullock R. M.: Chem. Commun. 1999, 1629.
3. Tagge C. D., Bergman R. G.: J. Am. Chem. Soc. 1996, 118, 6908.
4. a) Mezetti A., Tschumper A., Consiglio G.: J. Chem. Soc., Dalton Trans. 1995, 49;
5. b) Bolm C., Kaufmann D., Gessler S., Harms K.: J. Organomet. Chem. 1995, 502, 47.
6. Pathak D. D., Adams H., Bailey N. A., King P. J., White C.: J. Organomet. Chem. 1994, 479, 237.
7. Feiken N., Pregosin P. S., Trabesinger G.: Organometallics 1997, 16, 5756.
8. a) Cyr P. W., Rettig S. J., Patrick O. B., James B. R.: Organometallics 2002, 22, 4672;
9. b) Aneetha H., Jiménez-Tenorio M., Puerta M. C., Valerga P., Mereiter K.: Organometallics 2002, 21, 628.
10. a) Yin J., Rainka M. P., Zhang X.-X., Buchwald S. L.: J. Am. Chem. Soc. 2002, 124, 1162;
11. b) Geldbach T. J., Pregosin P. S., Rizzato S., Albinati A.: Inorg. Chim. Acta 2006, 359, 962.
12. a) Deacon G. B., Forsyth C. M., Junk P. C., Skelton B. W., White A. H.: Chem. Eur. J. 1999, 5, 1452;
13. b) Deacon G. B., Feng T., Skelton B. W., White A. H.: Aust. J. Chem. 1995, 48, 741;
14. c) Deacon G. B., Nickel S., MacKinnon P., Tiekink: Aust. J. Chem. 1990, 43, 1245.
15. a) Hayashi T. J.: Acc. Chem. Res. 2000, 33, 354;
16. b) Geldbach T. J., Pregosin P. S.: Eur. J. Inorg. Chem. 2002, 1907.
17. Hölscher M., Franciò G., Leitner W.: Organometallics 2004, 23, 5606.
18. Novak A., Fryatt R., Woodward S.: C. R. Chim. 2007, in press; doi:10.1016/j.crci.2006.10.008.
19. Li Q.-S., Wan C.-Q., Zou R.-Y., Xu F.-B., Song H.-B., Wan X.-J., Zhang Z.-Z.: Inorg. Chem. 2006, 45, 1888.
20. Muir K. W., Ibers J. A.: Inorg. Chem. 1970, 9, 440.
21. Green M. L. H., Brookhart M.: J. Organomet. Chem. 1983, 250, 395.
22. Parr R. G., Yang W.: Density Functional Theory of Atoms and Molecules. Oxford University Press, New York 1989.
23. a) ADF2004.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands; http://www.scm.com;
24. b) te Velde G., Bickelhaupt F. M., van Gisbergen S. J. A., Guerra C. F., Baerends E. J., Snijders J. G., Ziegler T.: J. Comput. Chem. 2001, 22, 931;
25. c) Guerra C. F., Snijders J. G., te Velde G., Baerends E. J.: Theor. Chem. Acc. 1998, 99, 391.
26. Vosko S. H., Wilk L., Nusair M.: Can. J. Phys. 1980, 58, 1200.
27. a) Versluis L., Ziegler T.: J. Chem. Phys. 1988, 88, 322;
28. b) Fan L., Ziegler T.: J. Chem. Phys. 1991, 95, 7401.
29. Perdew J. P., Chevary J. A., Vosko S. H., Jackson K. A., Pederson M. R., Singh D. J., Fiolhais C.: Phys. Rev. B 1992, 46, 6671.
30. van Lenthe E., Ehlers A., Baerends E. J.: J. Chem. Phys. 1999, 110, 8943.
31. a) Mayer I.: Chem. Phys. Lett. 1983, 97, 270;
32. b) Mayer I.: Int. J. Quantum Chem. 1984, 26, 151.
33. Wiberg K. B.: Tetrahedron 1968, 24, 1083.
34. a) Carpenter J. E.: Ph.D. Thesis. University of Wisconsin, Madison (WI) 1987;
35. b) Carpenter J. E., Weinhold F.: J. Mol. Struct. 1988, 169, 41;
36. c) Foster J. P., Weinhold F.: J. Am. Chem. Soc 1980, 102, 7211;
37. d) Reed A. E., Weinhold F.: J. Chem. Phys. 1983, 78, 4066;
38. e) Reed A. E., Weinhold F.: J. Chem. Phys. 1985, 83, 1736;
39. f) Reed A. E., Weinstock R. B., Weinhold F.: J. Chem. Phys. 1985, 83, 735;
40. g) Reed A. E., Curtiss L. A., Weinhold F.: Chem. Rev. 1988, 88, 899;
41. h) Weinhold F., Carpenter J. E.: The Structure of Small Molecules and Ions. Plenum Press, New York 1988.
42. Glendening E. D., Badenhoop J. K., Reed A. E., Carpenter J. E., Bohmann J. A., Morales C. M., Weinhold F.: NBO 5.0. Theoretical Chemistry Institute, University of Wisconsin, Madison (WI) 2001.
43. a) Ziegler T., Rauk A.: Theor. Chim. Acta 1977, 46, 1;
44. b) Ziegler T., Rauk A.: Inorg. Chem. 1979, 18, 1558;
45. c) Ziegler T., Rauk A.: Inorg. Chem. 1979, 18, 1755.