×

Serwis używa ciasteczek ("cookies") i podobnych technologii m.in. do utrzymania sesji i w celach statystycznych. • Ustawienia przeglądarki dotyczące obsługi ciasteczek można swobodnie zmieniać. • Całkowite zablokowanie zapisu ciasteczek na dysku komputera uniemożliwi logowanie się do serwisu. • Więcej informacji: Polityka cookies OPI PIB

×

Regulamin korzystania z serwisu PBN znajduję się pod adresem: Regulamin serwisu

Szukaj wśród:
Dane publikacji

Molecular properties of a bis(ketoiminato)-bis(tricarbonyliron) complex obtained by symmetric cleavage from acetophenone azine. Idealized symmetry in anti and syn isomers studied by X-ray diffraction, NMR and density functional theory

Artykuł
Czasopismo : JOURNAL OF MOLECULAR STRUCTURE   Tom: 597, Zeszyt: 1-3, Strony: 211-221
Andrzej Zimniak , Grzegorz Bakalarski [1]
2001 angielski
Identyfikatory
-
Słowa kluczowe
-
Abstrakty ( angielski )
-
Distinct anti and syn isomers of the bis(μ 2 -acetophenoniminato)-bis(tricarbonyliron) obtained from iron dodecacarbonyl and 1,4-dimethyl-1,4-diphenyl-2,3-diazabuta-1,3-diene by symmetric cleavage of the azine have been compared in terms of molecular deviations from symmetry. The study was carried out by the analysis of intra- and intermolecular close contacts in crystals, quantum chemical DFT calculations for the isolated molecules and by NMR in solution. In the crystalline state the intramolecular contacts and also the symmetry perturbations were more strongly expressed in the syn form as compared with anti, and the same relation was perceived in the DFT-optimized single molecules. However, in solution only symmetric conformations were observed for both isomers anti and syn by 1 H and 13 C NMR at room temperature and at −70°C.
Bibliografia
-
  1. 1. Baike, P.E.& Mills, O.S., Chem. Commun., 1966, p.707
  2. 2. Zachara, J.& Zimniak, A., Acta Cryst., vol. C54, 1998, p.353
  3. 3. Bright, D.& Mills, O.S., Chem. Commun., 1967, p.245
  4. 4. Gervasio, G.& Stanghellini, P.L.& Rossetti, R., Acta Cryst., vol. B37, 1981, p.1198
  5. 5. Zimniak, A.& Zachara, J., J. Organomet. Chem., vol. 533, 1997, p.45
  6. 6. Elquero, J.& Jacquier, R.& Marzin, C., Bull. Soc. Chim. Fr., 1968, p.713
  7. 7. Zimniak, A.& Buczkowski, Z., Bull. Acad. Pol. Chim., vol. 29, 1981, p.231
  8. 8. International Tables for Crystallography, V. C., Kluwer Academic Publishers, Dordchect, 1995, p. 696.
  9. 9. DMOL 96.0, May 1998, San Diego, Molecular Simulations Inc., 1998.
  10. 10. Lee, C.& Yang, W.& Parr, R.G., Phys. Rev. B, vol. 37, 1988, p.785
  11. 11. Becke, A.D., Phys. Rev. A, vol. 38, 1988, p.3098
  12. 12. Hirshfeld, F.L., Theor. Chim. Acta B, vol. 44, 1977, p.129
  13. 13. InsightII User Guide, December 1998, San Diego: Molecular Simulation Inc., 1998.
  14. 14. Bondi, A., J. Phys. Chem., vol. 68, 1964, p.441
  15. 15. SYBYL Theory Manual, Version 6.0, Tripos Associates, St. Louis, MO, 1992.
  16. 16. Clark, M.& Cramer III, R.D.& Van Opdenbosch, N., J. Comp. Chem., vol. 10, 1989, p.982
  17. 17. Veenstra, D.L.& Ferguson, D.M.& Kollman, P.A., J. Comp. Chem., vol. 13, 1992, p.971
  18. 18. Allinger, N.L.& Durkin, K.A., J. Comp. Chem., vol. 21, 2000, p.1229
  19. Baike, P.E.& Mills, O.S., Chem. Commun., 1966, p.707
  20. Zachara, J.& Zimniak, A., Acta Cryst., vol. C54, 1998, p.353
  21. Bright, D.& Mills, O.S., Chem. Commun., 1967, p.245
  22. Gervasio, G.& Stanghellini, P.L.& Rossetti, R., Acta Cryst., vol. B37, 1981, p.1198
  23. Zimniak, A.& Zachara, J., J. Organomet. Chem., vol. 533, 1997, p.45
  24. Elquero, J.& Jacquier, R.& Marzin, C., Bull. Soc. Chim. Fr., 1968, p.713
  25. Zimniak, A.& Buczkowski, Z., Bull. Acad. Pol. Chim., vol. 29, 1981, p.231
  26. International Tables for Crystallography, V. C., Kluwer Academic Publishers, Dordchect, 1995, p. 696.
  27. DMOL 96.0, May 1998, San Diego, Molecular Simulations Inc., 1998.
  28. Lee, C.& Yang, W.& Parr, R.G., Phys. Rev. B, vol. 37, 1988, p.785
  29. Becke, A.D., Phys. Rev. A, vol. 38, 1988, p.3098
  30. Hirshfeld, F.L., Theor. Chim. Acta B, vol. 44, 1977, p.129
  31. InsightII User Guide, December 1998, San Diego: Molecular Simulation Inc., 1998.
  32. Bondi, A., J. Phys. Chem., vol. 68, 1964, p.441
  33. SYBYL Theory Manual, Version 6.0, Tripos Associates, St. Louis, MO, 1992.
  34. Clark, M.& Cramer III, R.D.& Van Opdenbosch, N., J. Comp. Chem., vol. 10, 1989, p.982
  35. Veenstra, D.L.& Ferguson, D.M.& Kollman, P.A., J. Comp. Chem., vol. 13, 1992, p.971
  36. Allinger, N.L.& Durkin, K.A., J. Comp. Chem., vol. 21, 2000, p.1229
Zacytuj dokument
-