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Quantum Molecular Dynamics in Liquid-Phase Stick NMR Spectra

  • Sławomir SzymańskiEmail author
  • Piotr Bernatowicz
Chapter

Abstract

An account of the manifestations of the symmetrization postulate in liquid-phase spectra is given. Special attention is devoted to its consequences for transition metal polyhydride complexes in solution, for which anomalously large, apparent proton–proton couplings were reported. They were once recognized, not without astonishment, to be of the same origin as the rotational tunneling effects in solids. The representative experimental material will be discussed, and the question of the effective spin Hamiltonian will be readdressed. Finally, residual rotational tunneling effects observed in solution in strongly hindered methyl groups will be commented upon.

References

  1. 1.
    C.R. Bowers, D.P. Weitekamp, J. Am. Chem. Soc. 109, 5541 (1987)CrossRefGoogle Scholar
  2. 2.
    R.A. Green, R.W. Adams, S.B. Duckett, R.E. Mewis, D.C. Williamson, G.G.R. Green, Progr. Nucl. Magn. Reson. Spectrosc. 67, 1 (2012)CrossRefGoogle Scholar
  3. 3.
    P. Nikolaou, B.M. Goodson, E.Y. Chekmenev, Chem. Eur. J. 21, 3156 (2015)CrossRefGoogle Scholar
  4. 4.
    M.E. Halse, TrAC-Trends Anal. Chem. 83A, 76 (2016)CrossRefGoogle Scholar
  5. 5.
    (a) M. Icker, S. Berger, J. Magn. Reson. 219, 1 (2012); (b) M. Icker, P. Fricke, S. Berger, J. Magn. Reson. 223, 148 (2012); (c) M. Icker, P. Fricke, T. Grell, J. Hollenbach, H. Auer, S. Berger, Magn. Reson. Chem. 51, 815 (2013)Google Scholar
  6. 6.
    B. Meier, J.N. Dumez, G. Stevanato, J.T. Hill-Cousins, S.S. Roy, P. Hakansson, S. Mamone, R.C.D. Brown, G. Pileio, M.H. Levitt, J. Am. Chem. Soc. 135, 18746 (2013)CrossRefGoogle Scholar
  7. 7.
    D.H. Jones, J.A. Labinger, D.P. Weitekamp, J. Am. Chem. Soc. 111, 3087 (1989)CrossRefGoogle Scholar
  8. 8.
    K.W. Zilm, D.M. Heinekey, J.M. Millar, N.G. Payne, P. Demou, J. Am. Chem. Soc. 111, 3088 (1989)CrossRefGoogle Scholar
  9. 9.
    S. Szymański, J. Chem. Phys. 104, 8216 (1996); 106(E), 3430 (1997)Google Scholar
  10. 10.
    C. Scheurer, R. Wiedenbruch, R. Meyer, R.R. Ernst, D.M. Heinekey, J. Chem. Phys. 106, 1 (1997)ADSCrossRefGoogle Scholar
  11. 11.
    D.M. Heinekey, W.J. Oldham, Chem. Rev. 93, 913 (1993)CrossRefGoogle Scholar
  12. 12.
    S. Sabo-Etienne, B. Chaudret, Chem. Rev. 98, 2077 (1998)CrossRefGoogle Scholar
  13. 13.
    S. Szymański, Ann. Rep. NMR Spectrosc. 35, 1 (1998)CrossRefGoogle Scholar
  14. 14.
    F. Maseras, A. Lledos, E. Clot, O. Eisenstein, Chem. Rev. 100, 601 (2000)CrossRefGoogle Scholar
  15. 15.
    D.M. Heinekey, A. Lledos, J.M. Lluch, Chem. Soc. Rev. 33, 175 (2004)CrossRefGoogle Scholar
  16. 16.
    P. Bernatowicz, S. Szymański, Ann. Rep. NMR Spectrosc. 54, 1 (2005)Google Scholar
  17. 17.
    R.H. Morris, Coord. Chem. Rev. 252, 2381 (2008)CrossRefGoogle Scholar
  18. 18.
    D.M. Heinekey, J.M. Millar, T.F. Koetzle, N.G. Payne, K.W. Zilm, J. Am. Chem. Soc. 112, 909 (1990)CrossRefGoogle Scholar
  19. 19.
    J.D. Egbert, R.M. Bullock, D.M. Heinekey, Organometallics 26, 2291 (2007)CrossRefGoogle Scholar
  20. 20.
    F. Wehrmann, T.P. Fong, R.H. Morris, H.-H. Limbach, G. Buntkowsky, Phys. Chem. Chem. Phys. 1, 4033 (1999)CrossRefGoogle Scholar
  21. 21.
    Y. Guari, S. Sabo-Etienne, B. Chaudret, J. Am. Chem. Soc. 120, 4228 (1998)CrossRefGoogle Scholar
  22. 22.
    J. Matthes, S. Grundemann, A. Toner, Y. Guari, B. Donnadieu, J. Spandl, S. Sabo-Etienne, E. Clot, H.-H. Limbach, B. Chaudret, Organometallics 23, 1424 (2004)CrossRefGoogle Scholar
  23. 23.
    A. Chernega, J. Cook, M.L.H. Green, L. Labella, S.J. Simpson, J. Souter, A.H.H. Stephens, J. Chem. Soc. Dalton Trans. 3225 (1997)Google Scholar
  24. 24.
    S. Grundemann, H.-H. Limbach, V. Rodriguez, B. Donnadieu, S. Sabo-Etienne, B. Chaudret, Ber. Bunsenges. Phys. Chem. 102, 344 (1998)CrossRefGoogle Scholar
  25. 25.
    N. Schloerer, V. Pons, D.G. Gusev, D.M. Heinekey, Organometallics 25, 3481 (2006)CrossRefGoogle Scholar
  26. 26.
    J.S. Blicharski, Z.T. Lalowicz, W. Sobol, J. Phys. C 11, 4187 (1978)ADSCrossRefGoogle Scholar
  27. 27.
    Z.T. Lalowicz, Z. Naturforsch. A 43, 895 (1988)Google Scholar
  28. 28.
    S. Camanyes, F. Maseras, M. Moreno, A. Lledos, J.M. LLuch, J. Bertran, J. Am. Chem. Soc. 118, 4617 (1996)CrossRefGoogle Scholar
  29. 29.
    K.W. Zilm, D.M. Heinekey, J.M. Millar, N.G. Payne, S.P. Neshyba, J.C. Duchamp, J. Szczyrba, J. Am. Chem. Soc. 112, 920 (1990)CrossRefGoogle Scholar
  30. 30.
    D.M. Heinekey, A.S. Hinkle, J.D. Close, J. Am. Chem. Soc. 118, 5353 (1996)CrossRefGoogle Scholar
  31. 31.
    C.R. Bowers, D.H. Jones, N.D. Kurur, J.A. Labinger, M.G. Pravica, D.P. Weitekamp, Adv. Magn. Reson. 14, 269 (1990)CrossRefGoogle Scholar
  32. 32.
    (a) H.-H. Limbach, G. Scherer, M. Maurer, B. Chaudret, Angew. Chem. Int. Ed. 31, 1369 (1992); (b) H.-H. Limbach, S. Ulrich, S. Grundemann, G. Buntkowsky, S. Sabo-Etienne, B. Chaudret, G.J. Kubas, J. Eckert, J. Am. Chem. Soc. 120, 7929 (1998)Google Scholar
  33. 33.
    E.M. Hiller, R.A. Harris, J. Chem. Phys. 98, 2077 (1993)ADSCrossRefGoogle Scholar
  34. 34.
    P. Bernatowicz, S. Szymański, Phys. Rev. Lett. 89 (2002). art. no. 023004Google Scholar
  35. 35.
    I. Czerski, P. Bernatowicz, J. Jaźwiński, S. Szymański, J. Chem. Phys. 118, 7157 (2003)ADSCrossRefGoogle Scholar
  36. 36.
    P. Bernatowicz, I. Czerski, J. Jaźwiński, S. Szymański, J. Magn. Reson. 169, 284 (2004)ADSCrossRefGoogle Scholar
  37. 37.
    I. Czerski, S. Szymański, Pol. J. Chem. 80, 1233 (2006)Google Scholar
  38. 38.
    J.E. Anderson, D.I. Rawson, J. Chem. Soc. Chem. Commun. 830 (1973)Google Scholar
  39. 39.
    M. Oki, The chemistry of rotational isomers, in Reactivity and Structure Concepts in Organic Chemistry, vol. 30, ed. by K. Hefner, C.W. Rees, B.M. Trost, J.-M. Lehn, P. von Rague Schleyer, R. Zahradnik (Springer, Berlin, 1993), p. 84Google Scholar

Further Reading

  1. 40.
    H.-H. Limbach in Hydrogen-Transfer Reactions, vol. 1, ed. by J.T. Hynes, J.P. Klinman, H.-H. Limbach, R.L. Schowen (Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2007)Google Scholar
  2. 41.
    G.J. Kubas in Hydrogen-Transfer Reactions, vol. 2, ed. by J.T. Hynes, J.P. Klinman, H.-H. Limbach, R.L. Schowen (Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2007)Google Scholar
  3. 42.
    G. Buntkowsky, H.-H. Limbach in Hydrogen-Transfer Reactions, vol. 2, ed. by J.T. Hynes, J.P. Klinman, H.-H. Limbach, R.L. Schowen (Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2007)Google Scholar

Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Institute of Organic ChemistryPolish Academy of SciencesWarsawPoland
  2. 2.Institute of Physical ChemistryPolish Academy of SciencesWarsawPoland

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