Iron and ruthenium σ-polyynyls of the general formula [{M(dppe)Cp*}-(C≡C) n-R] 0/+ (M = Fe, Ru): An experimental and theoretical investigation

Organometallics

Volumn 31, Issue 19, 2012, Pages 6796-6811

  Gendron, Frédéric ^a   Burgun, Alexandre ^a,b   Skelton, Brian W ^c   White, Allan H ^c   Roisnel, Thierry ^a   Bruce, Michael I ^b   Halet, Jean François ^a   Lapinte, Claude ^a   Costuas, Karine ^a  

^a INSTITUT DES SCIENCES CHIMIQUES DE RENNES   (France)

^b UNIVERSITY OF ADELAIDE   (Australia)

^c UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SPIN; CARBON ATOMS; CARBON CHAINS; CONJUGATED CHAIN; EPR STUDIES; EXTENDED SYSTEMS; METAL ATOMS; NODAL PROPERTY; OXIDIZED STATE; RADICAL ATTACKS; RADICAL REACTIONS; SOURCE OF INSTABILITY; SPIN DENSITIES; SPIN-ORBITALS; SUFFICIENT CRITERION; THEORETICAL INVESTIGATIONS;

ATOMS; CARBON; IRON COMPOUNDS; REACTION KINETICS; RUTHENIUM; RUTHENIUM COMPOUNDS;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

EID: 84867358280     PISSN: 02767333     EISSN: 15206041     Source Type: Journal    
DOI: 10.1021/om300584u     Document Type: Article

References (56)

1. Szafert, S.; Gladysz, J. A. Chem. Rev. 2006, 106, PR1-PR33
2. Roger, C.; Hamon, P.; Toupet, L.; Rabaâ, H.; Saillard, J.-Y.; Hamon, J.-R.; Lapinte, C. Organometallics 1991, 10, 1045-1054
3. Bruce, M. I.; Ellis, B. G.; Low, P. J.; Skelton, B. W.; White, A. H. Organometallics 2003, 22, 3184-3198
4. Denis, R.; Toupet, L.; Paul, F.; Lapinte, C. Organometallics 2000, 19, 4240-4251
5. Bruce, M. I.; Ellis, B. G.; Gaudio, M.; Lapinte, C.; Melino, G.; Paul, F.; Skelton, B. W.; Smith, M. E.; Toupet, L.; White, A. H. Dalton Trans. 2004, 1601-1609
6. Coat, F.; Guillevic, M.-A.; Toupet, L.; Paul, F.; Lapinte, C. Organometallics 1997, 16, 5988-5998
7. Paul, F.; Meyer, W. E.; Toupet, L.; Jiao, H.; Gladysz, J. A.; Lapinte, C. J. Am. Chem. Soc. 2000, 122, 9405-9414
8. Paul, F.; Lapinte, C. Coord. Chem. Rev. 1998, 178-180, 427-505
9. Szafert, S.; Paul, F.; Meyer, W. E.; Gladysz, J. A.; Lapinte, C. C. R. Chimie 2008, 11, 693-701
10. Bruce, M. I.; Cole, M. L.; Parker, C. R.; Skelton, B. W.; White, A. H. Organometallics 2008, 27, 3352-3367
11. Hamon, P.; Toupet, L.; Hamon, J.-R.; Lapinte, C. Organometallics 1996, 15, 10-12
12. Paul, F.; Toupet, L.; Thépot, J.-Y.; Costuas, K.; Halet, J.-F.; Lapinte, C. Organometallics 2005, 24, 5464-5478
13. Paul, F.; Ellis, B. E.; Bruce, M. I.; Toupet, L.; Roisnel, T.; Costuas, K.; Halet, J.-F.; Lapinte, C. Organometallics 2006, 25, 649-665
14. Le Narvor, N.; Toupet, L.; Lapinte, C. J. Am. Chem. Soc. 1995, 117, 7129-7138
15. Connelly, N. G.; Gamasa, M. P.; Gimeno, J.; Lapinte, C.; Lastra, E.; Maher, J. P.; Le Narvor, N.; Rieger, A. L.; Rieger, P. H. J. Chem. Soc., Dalton Trans. 1993, 2575-2578
16. Connelly, N. G.; Geiger, W. E. Chem. Rev. 1996, 96, 877-910
17. Bruce, M. I.; Burgun, A.; Gendron, F.; Grelaud, G.; Halet, J.-F.; Skelton, B. W. Organometallics 2011, 30, 2861-2868
18. Fitzgerald, E. C.; Ladjarafi, A.; Brown, N. J.; Collison, D.; Costuas, K.; Edge, R.; Halet, J.-F.; Justaud, F.; Low, P. J.; Meghezzi, H.; Roisnel, T.; Whiteley, M. W.; Lapinte, C. Organometallics 2011, 30, 4180-4195
19. Costuas, K.; Cador, O.; Justaud, F.; Le Stang, S.; Paul, F.; Monari, A.; Evangelisti, S.; Toupet, L.; Lapinte, C.; Halet, J.-F. Inorg. Chem. 2011, 50, 12601-12622
20. Fox, M. A.; Le Guennic, B.; Roberts, R. L.; Brue, D. A.; Yufit, D. S.; Howard, J. A. K.; Manca, G.; Halet, J.-F.; Hartl, F.; Low, P. J. J. Am. Chem. Soc. 2011, 133, 18433-18446
21. Roberts, H. N.; Brown, N. J.; Edge, R.; Fitzgerald, E. C..; Ta, Y. T.; Collison, D.; Low, P. J.; Whiteley, M. W. Organometallics 2012, 10.1021/om3005756
22. Rousseau, R.; Low, P. J. Organometallics 2001, 20, 4502-4509
23. Dahlenburg, L.; Weib, A.; Bock, M.; Zahl, A. J. Organomet. Chem. 1997, 541, 465-471
24. Costuas, K.; Rigaut, S. Dalton Trans. 2011, 40, 5621-5658
25. Morokuma, K. J. Chem. Phys. 1971, 55, 1236-1244
26. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1-10
27. Maurer, J.; Linseis, M.; Sarkar, B.; Schwederski, B.; Niemeyer, M.; Kaim, W.; Záliš, S.; Anson, C.; Zabel, M.; Winter, R. F. J. Am. Chem. Soc. 2008, 130, 259-268
28. Man, W. Y.; Xia, J.-L.; Brown, N. J.; Farmer, J. D.; Yufit, D. S.; Howard, J. A. K.; Liu, S. H.; Low, P. J. Organometallics 2011, 30, 1852-1858
29. Paul, F.; Toupet, L.; Roisnel, T.; Hamon, P.; Lapinte, C. C. R. Chim. 2005, 8, 1174-1185
30. EPR Parameters, Methodological Aspects. In Calculation of NMR and EPR parameters. Theory and Applications, 1 st ed.; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, Germany, 2004.
31. Boguslawski, K.; Jacob, C. R.; Reiher, M. J. Chem. Theory Comput. 2001, 7, 2740-2752
32. van Lenthe, E.; van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1998, 108, 4783-4796
33. Pyykkö, P. Chem. Rev. 1988, 88, 563-594
34. Engstrom, M.; Vahtras, O.; Agren, H. Chem. Phys. 1999, 243, 263-271
35. Mattar, S. M.; Sanford, J. Chem. Phys. Lett. 2006, 425, 148-153
36. Gauthier, N.; Tchouar, N.; Justaud, F.; Argouarch, G.; Cifuentes, M. P.; Toupet, L.; Touchard, D.; Halet, J.-F.; Rigaut, S.; Humphrey, M. G.; Costuas, K.; Paul, F. Organometallics 2009, 28, 2253-2266
37. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. A 1997, 101, 3388-3399
38. Patchkovskii, S.; Ziegler, T. J. Phys. Chem. A 2001, 105, 5490-5497
39. West, K.; Wang, C.; Batsanov, A. S.; Bryce, M. R. J. Org. Chem. 2006, 71, 8541-8544
40. Fiandanese, V.; Bottalico, D.; Marchese, G.; Punzi, A. Tetrahedron Lett. 2003, 44, 9087-9090
41. Sheldrick, G. M. Acta Crystallogr. 2008, A64, 112-122
42. 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, 931-967
43. ADF2010.02; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands (www.scm.com).
44. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
45. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
46. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824
47. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322-328
48. van Lenthe, E.; Ehlers, A. E.; Baerends, E. J. J. Chem. Phys. 1999, 110, 8943-8953
49. van Lenthe, E.; Baerends, E. J. J. Comput. Chem. 2003, 24, 1142-1156
50. van Lenthe, E.; van der Avoird, A.; Wormer, P. E. S. J. Chem. Phys. 1997, 107, 2488-2498
51. Autschbach, J.; Pritchard, B. Theor. Chem. Acc. 2011, 129, 453-466
52. Adamo, C.; Barone, V. J. Chem. Phys. 2002, 116, 5933-5940
53. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
54. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050-3056
55. Pye, C. C.; Ziegler, T. Theor. Chem. Acc. 1999, 101, 396-408
56. Klamt, A. J. Phys. Chem. 1995, 99, 2224-2235