Solution Structures of a Pair of Stable Hexaaminecobalt(III/II) Conformers

Angewandte Chemie (International Edition in English)

Volumn 36, Issue 18, 1997, Pages 2006-2008

  Comba, Peter ^a   Sickmüller, Achim F ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Cobalt; Conformation analysis; Electrochemistry; Molecular modeling; N ligands

Indexed keywords

EID: 0030870616     PISSN: 05700833     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.199720061     Document Type: Article

References (19)

1. R. J. Geue, J. Hanna, A. Höhn, C. J. Qin, S. F. Ralph, A. M. Sargeson, A. C. Willis in Electron Transfer Reactions (Ed.: S. Isied), ACS Symp. Ser. 1997, chap. 8.
2. P. Comba, Inorg. Chem. 1989, 28, 426.
3. P. Comba, T. W. Hambley, N. Okon, MOMEC, A Strain Energy Minimization Package, Lauer & Okon, Heidelberg, Germany, 1995, e-mail: CVS-HD@T-Online.de
4. P. Comba, T. W. Hambley, M. Ströhle, Helv. Chim. Acta 1995, 78, 2042.
5. P. Comba, T. W. Hambley, Molecular Modeling of Inorganic Compounds, VCH, Weinheim, 1995.
6. P. M. Morse, Phys. Rev. 1929, 34, 57.
7. P. Comba, A. F. Sickmüller, Inorg. Chem. 1997, 36, in press.
8. Due to the strongly elongated bonds the compounds modeled here are the first examples of cobalt(III) hexaamines for which an anharmonic potential is required, and for which this may be accurately parameterized. The quality of the parameters is based on structural data, including that of the yellow isomer and a set of cobalt(III) amines with moderately long bonds, and on the computed ligand field and redox properties (see below and ref. [7]).
9. a) P. V. Bernhardt, P. Comba, Inorg. Chem. 1993, 32, 2798;
10. b) P. Comba, ibid. 1994, 33, 4755;
11. c) P. Comba, T . W. Hambley, M. A. Hitchman, H. Stratemeier, ibid. 1995, 34, 3903;
12. d) P. Comba, P. Hilfenhaus, Helv. Chim. Acta, in press.
13. a) P. Comba, Coord. Chem. Rev. 1993, 123, 1;
14. b) P. Comba, Comments Inorg. Chem. 1994, 16, 133;
15. c) P. Comba in Fundamental Principles of Molecular Modeling (Eds.: W. Gans, A. Amann, J. C. A. Boeyens), Plenum Press, New York, 1996, p. 167.
16. CAMMAG [12] was used for the AOM calculations.
17. a) M. Gerloch, CAMMAG, a Fortran Program for AOM Calculations, University of Cambridge, U. K.;
18. b) H. Stratemeier, M. A. Hitchman, P. Comba, P. V. Bernhardt, M. J. Riley, Inorg. Chem. 1991, 30, 4088; the parameterization is described in ref. [9].
19. Ligand-induced steric strain is not the only contribution to the redox potential of coodination compounds, and other effects have been discussed in detail [5, 7]. The admittedly simplistic approach used here was shown to lead to valuable results for hexaaminecobalt(III/II) couples [7].