Bonding situation and stability of η1- and η6-bonded heteroarene complexes M(η1-EC5H5)6 and M(η6-EC5H5)2 (M = Cr, Mo, W; E = N, P, As, Sb, Bi)

Journal of Organometallic Chemistry

Volumn 694, Issue 7-8, 2009, Pages 1091-1100

  Erhardt, Stefan ^a   Frenking, Gernot ^b  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

Bonding analysis; DFT calculations; Heteroarene complexes

Indexed keywords

ATOMS; BINDING ENERGY; BLOOD VESSEL PROSTHESES; CHROMIUM; CHROMIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; DYES; ELECTRIC CONDUCTIVITY MEASUREMENT; ELECTROSTATICS; LIGANDS; METAL ANALYSIS; METALS; MOLYBDENUM; MOLYBDENUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; TUNGSTEN;

ALL METALS; ARENE LIGANDS; BINDING MODES; BOND DISSOCIATION ENERGIES; BONDING ANALYSIS; BONDING SITUATIONS; CARBON ATOMS; CARBON BONDS; DENSITY-FUNCTIONAL CALCULATIONS; DFT CALCULATIONS; ELECTROSTATIC ATTRACTIONS; ENERGY DECOMPOSITION ANALYSIS; HETEROARENE COMPLEXES; HETEROARENES; HETEROATOMS; LEWIS BASICITIES; LONE-PAIR ELECTRONS; METAL-LIGAND INTERACTIONS; MOLYBDENUM COMPLEXES; ORBITAL INTERACTIONS; ORBITALS; RELATIVE STABILITIES; SANDWICH COMPLEXES; TUNGSTEN COMPLEXES;

TUNGSTEN COMPOUNDS;

EID: 62249196030     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2008.10.018     Document Type: Article

References (42)

1. Ashe III A.J. J. Am. Chem. Soc. 93 (1971) 3293
2. Ashe III A.J. J. Am. Chem. Soc. 93 (1971) 6690
3. Ashe III A.J., and Gordon M.D. J. Am. Chem. Soc. 93 (1972) 7596
4. Ashe III A.J. Tetrahedron Lett. (1976) 415
5. Elschenbroich C., Nowotny M., Metz B., Massa W., Graulich J., Biehler K., and Sauer W. Angew. Chem., Int. Ed. Engl. 30 (1991) 547
6. Elschenbroich C., Nowotny M., Behrendt A., Harms K., Wocadlo S., and Pebler J. J. Am. Chem. Soc. 116 (1994) 6217
7. Elschenbroich C., Nowotny M., Behrendt A., Massa W., and Wocadlo S. Angew. Chem. 104 (1992) 1388
8. Elschenbroich C., Nowotny M., Kroker J., Behrendt A., Massa W., and Wocadlo S. J. Organomet. Chem. 459 (1993) 157
9. Elschenbroich C., Koch J., Wünsch M., Massa W., Baum G., and Stork G. Chem. Ber. 121 (1988) 1983
10. Elschenbroich C., Bär F., Bilgar E., Mahrwald D., Nowotny M., and Metz B. Organometallics 12 (1993) 3373
11. Elschenbroich C., Kroker J., Massa W., Wünsch M., and Ashe III A.J. Angew. Chem. 98 (1986) 562
12. Elschenbroich C. Angew. Chem., Int. Ed. Engl. 25 (1986) 571
13. Elschenbroich C., Kroker J., Nowotny M., Behrendt A., Metz B., and Harms K. Organometallics 18 (1999) 1495
14. Elschenbroich C., Voß S., Schiemann O., Lippek A., and Harms K. Organometallics 17 (1998) 4417
15. J. Six, Diploma Thesis, Marburg, 1999.
16. Elschenbroich C., Six J., and Harms K. Dalton Trans. 92 (2008)
17. C. Elschenbroich, personal communication.
18. Erhardt S., and Frenking G. Chem. Eur. J. 12 (2006) 4620
19. Diefenbach A., Bickelhaupt F.M., and Frenking G. J. Am. Chem. Soc. 122 (2000) 6449
20. Becke A.D. Phys. Rev. A 38 (1988) 3098
21. Perdew J.P. Phys. Rev. B 33 (1986) 8822
22. Chang C., Pelissier M., and Durand Ph. Phys. Scr. 34 (1986) 394
23. Heully J.-L., Lindgren I., Lindroth E., Lundquist S., and Martensson-Pendrill A.-M. J. Phys. B 19 (1986) 2799
24. van Lenthe E., Baerends E.J., and Snijders J.G. J. Chem. Phys. 99 (1993) 4597
25. van Lenthe E., Baerends E.J., and Snijders J.G. J. Chem. Phys. 105 (1996) 6505
26. van Lenthe E., van Leeuwen R., Baerends E.J., and Snijders J.G. Int. J. Quantum Chem. 57 (1996) 281
27. Snijders J.G., Baerends E.J., and Vernooijs P. At. Nucl. Data Tables 26 (1982) 483
28. Krijn J., and Baerends E.J. Fit Functions in the HFS-Method, Internal Report (in Dutch) (1984), Vrije Universiteit Amsterdam, The Netherlands
29. Bickelhaupt F.M., and Baerends E.J. Rev. Comput. Chem. 15 (2000) 1
30. te Velde G., Bickelhaupt F.M., Baerends E.J., van Gisbergen S.J.A., Fonseca Guerra C., Snijders J.G., and Ziegler T. J. Comput. Chem. 22 (2001) 931
31. Morokuma K. J. Chem. Phys. 55 (1971) 1236
32. Ziegler T., and Rauk A. Theor. Chim. Acta 46 (1977) 1
33. Frenking G., Wichmann K., Fröhlich N., Loschen C., Lein M., Frunzke J., and Rayón V.M. Coord. Chem. Rev. 238-239 (2003) 55
34. Lein M., and Frenking G. Theory and Applications of Computational Chemistry: The First 40 Years. In: Dykstra C.E., Frenking G., Kim K.S., and Scuseria G.E. (Eds) (2005), Elsevier, Amsterdam 367
35. Fröhlich N., and Frenking G. Chem. Rev. 100 (2000) 717
36. Diefenbach A., Bickelhaupt F.M., and Frenking G. J. Am. Chem. Soc. 122 (2000) 6449
37. Rayón V.M., and Frenking G. Organometallics 22 (2003) 3304
38. 6 but otherwise the trend is the same.
39. Le Floch P. Coord. Chem. Rev. 250 (2006) 627
40. Braterman P.S. Metal Carbonyl Spectra (1979), Academic, London
41. Jones L.H., McDowell R.S., and Goldblatt M. Inorg. Chem. 8 (1969) 2349
42. Haaland A. Acta Chem. Scand. 19 (1965) 41