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Density functional calculations of the structures and bond energies of Cr(CO)6 and (η6-C6H6) Cr(CO)2(CX) (X=O, S) complexes

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Summary

Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) at the local and nonlocal level of theory using different functionals. Good agreement is obtained with experiment for both optimized geometries and metal-ligand binding energies. In particular, a comparison of metal-arene bond energies calculated for the (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) complexes correlates well with kinetic data demonstrating that substitution of one CO group by CS leads to an important labilizing effect of this bond, which may be primarily attributed to a larger π-backbonding charge transfer to the CS ligand as compared with CO.

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References

  1. Semmelhack MF, Clark GR, Garcia JL, Harrison JJ, Thebtaranonth Y, Wulff W, Yamashita A (1981) Tetrahedron 37:3957

    Google Scholar 

  2. Muetterties EL, Bleeke JR, Wucherer EJ, Albright TA (1982) Chem Rev 82:499

    Google Scholar 

  3. Solladié-Cavallo A (1985) Polyhedron 4:901

    Google Scholar 

  4. Kündig EP (1985) Pure Appl Chem. 57:1855

    Google Scholar 

  5. Kündig EP, Perret C, Spichiger S, Bernardinelli G (1985) J Organomet Chem 286:183

    Google Scholar 

  6. Gower M, Kane-MacGuire LAP (1979) Inorg Chim Acta 37:79

    Google Scholar 

  7. Zimmerman CL, Shaner SL, Roth SA, Willeford RB (1980) J Chem Res, Synop 108

  8. Traylor TG, Stewart KJ (1984) Organometallics 3:325

    Google Scholar 

  9. Howell JAS, Dixon DT, Kola JC, Ashford NF (1985) J Organomet Chem 294:Cl

  10. Butler IS, Ismail AA (1986) Inorg Chem 25:3910

    Google Scholar 

  11. Bernardinelli G, Cunnigham A, Dupré C, Kündig EP, Stussi D, Weber J (1992) Chimia 46:126

    Google Scholar 

  12. Ziegler T, Tschinke V, Ursenbach C (1987) J Am Chem Soc 109:4825

    Google Scholar 

  13. Andzelm J, Radzio E, Salahub DR (1985) J Chem Phys 83:4573

    Google Scholar 

  14. Salahub DR (1987) Adv Chem Phys 69:447

    Google Scholar 

  15. Salahub DR, Fournier R, Mlynarski P, Papai I, St-Amant A, Ushio J (1991) In: Labanowski JK and Andzelm JW (eds) Density functional methods in chemistry. Springer, New York, p 77

    Google Scholar 

  16. Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58:1200

    Google Scholar 

  17. Becke AD (1988) Phys Rev A38:3098

    Google Scholar 

  18. Perdew JP (1986) Phys Rev B33:8822; (1986) erratum: 34:7406

    Google Scholar 

  19. Perdew JP (1991) In: Ziesche P and Eschrig H (eds) Electronic structure of solids 91. Akademie Verlag, Berlin.

    Google Scholar 

  20. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Phys Rev B46:6671

    Google Scholar 

  21. Godbout N, Andzelm J, to be published

  22. Rees B, Coppens P (1973) Acta Crystallogr B29:2515

    Google Scholar 

  23. Bailey MF, Dahl LF (1965) Inorg Chem 4:1314

    Google Scholar 

  24. Boys SF, Bernardi F (1970) Mol Phys 19:553

    Google Scholar 

  25. Ehlers AW, Frenking G (1994) J Am Chem Soc 116:1514

    Google Scholar 

  26. Barnes LA, Rosi M, Bauschlicher CW (1991) J Chem Phys 94:2031

    Google Scholar 

  27. Barnes LA, Liu B, Lindh R (1993) J Chem Phys 98:3978

    Google Scholar 

  28. Baerends EJ, Rozendaal A (1986) In: Veillard A (ed) Quantum chemistry: the challenge of transition metals and coordination chemistry, NATO ASI series C, Reidel, Dordrecht, Vol. 176, p 159

    Google Scholar 

  29. Delley B, Wrinn M, Lüthi HP (1994) J Chem Phys 100:5785

    Google Scholar 

  30. Li J, Schreckenbach G, Ziegler T (1994) J Phys Chem 98:4838

    Google Scholar 

  31. Jost A, Rees B, Yelon WB (1975) Acta Crystallogr B31:2649

    Google Scholar 

  32. Rees B, Mitschler A (1976) J Am Chem Soc 98:7918

    Google Scholar 

  33. Delley B (1991) J Chem Phys 94:7245

    Google Scholar 

  34. Fan L, Ziegler T (1991) J Chem Phys 95:7401

    Google Scholar 

  35. Fan L, Ziegler T (1991) J Chem Phys 94:6057

    Google Scholar 

  36. Sosa C, Andzelm J, Elkin BC, Wimmer E, Dobbs KD, Dixon DA (1992) J Phys Chem 96:6630

    Google Scholar 

  37. Hay PJ (1978) J Am Chem Soc 100:2411

    Google Scholar 

  38. Demuynck J, Kochanski E, Veillard A (1979) J Am Chem Soc 101:3467

    Google Scholar 

  39. Burdett JK, Graham MA, Perutz RN, Poliakoff M, Rest AJ, Turner JJ, Turner RF (1975) J Am Chem Soc 97:4805

    Google Scholar 

  40. Andzelm J, Wimmer E (1992) J Chem Phys 96:1280

    Google Scholar 

  41. Lee C, Yang W, Parr RG (1988) Phys Rev B37:785

    Google Scholar 

  42. Ziegler T (1991) Chem Rev 91:651

    Google Scholar 

  43. Lewis KE, Golden DM, Smith GP (1984) J Am Chem Soc 106:3905

    Google Scholar 

  44. Bernstein M, Simon JD, Peters KS (1983) Chem Phys Lett 100:241

    Google Scholar 

  45. English AM, Plowman KR, Butler IS (1982) Inorg Chem 21:338

    Google Scholar 

  46. Carter OL, McPhail AT, Sim GA (1967) J Chem Soc A:1619

    Google Scholar 

  47. Saillard JY, Grandjean D (1976) Acta Cryst B32:2285

    Google Scholar 

  48. Saillard JY, Leborgne G, Grandjean D (1975) J Organomet Chem 94:409

    Google Scholar 

  49. Saillard JY, Grandjean D (1978) Acta Cryst B34:3772

    Google Scholar 

  50. Mukerjee SL, Lang RF, Ju T, Kiss G, Hoff CD, Nolan SP (1992) Inorg Chem 31:4885

    Google Scholar 

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  1. Département de Chimie Physique, Université de Genève, 30 quai Ernest-Ansermet, 1211, Genève 4, Suisse

    E. Furet & J. Weber

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  1. E. Furet
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  2. J. Weber
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Furet, E., Weber, J. Density functional calculations of the structures and bond energies of Cr(CO)6 and (η6-C6H6) Cr(CO)2(CX) (X=O, S) complexes. Theoret. Chim. Acta 91, 157–167 (1995). https://doi.org/10.1007/BF01114983

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  • DOI: https://doi.org/10.1007/BF01114983

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