Comparative study of the lanthanide (Ln) and actinide (An) triflate complexes M(OTf) n

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• 作者：M. Lemmouchi ; D. Hannachi ; N. Ouddai
• 关键词：triflate ; lanthanide ; actinide ; coordination ; intramolecular rearrangement
• 刊名：Journal of Structural Chemistry
• 出版年：2015
• 出版时间：December 2015
• 年：2015
• 卷：56
• 期：8
• 页码：1495-1504
• 全文大小：1,086 KB
• 参考文献：1.C. Piguet and J. C. G. Bünzli, Chem. Soc. Rev., 28, 347–358 (1999).CrossRef
  2.K. A. Gschneidner, L. Eyring, G. R. Chopin, and G. H. Lander (eds.), Handbook on the Physics and Chemistry of Rare Earths. Lanthanides/Actinides: Chemistry, Elsevier Science (1994), p. 18.
  3.a) S. Kobayashi, Synlett, 689 (1994)
  4.F. T. Edelmann, New J. Chem., 19, 535 (1995)
  b).H. Schumann, J. A. Meese-Marktscheffel, A. Dietrich, and F. H. Görlitz, J. Organomet. Chem., 299, 430 (1992).
  4.G. A. Lawrance, Chem. Rev., 17, 86 (1986).
  5. Actinides and Fission Products Partitioning and Transmutation, Status and Assessment Report, Proc. 5th Int. Information Exchange Meeting, Mol, Belgium, 1998, NEA/OECD, Paris (1999), pp. 25–27.
  6.a) K. L. Nash, Solvent Extr. Ion Exch., 11, 729 (1993)CrossRef
  b).K. A. Gschneidner, L. Eyring, G. R. Chopin, and G. H. Lander (eds.), Handbook on the Physics and Chemistry of Rare Earths. Lanthanides/Actinides: Chemistry, Elsevier Science, Amsterdam, (1994), p. 197.
  7.G. Nocton, F. Burdet, J. Pécaut, and M. Mazzanti, Angew. Chem., Int. Ed., 46, 7574–7578 (2007).CrossRef
  8.a) J. H. Matonic, B. L. Scott, and M. P. Neu, Inorg. Chem., 40, 2638/2639 (2001)CrossRef
  b).P. Lindqvist-Reis, C. Apostolidis, J. Rebizant, A. Morgenstern, R. Klenze, O. Walter, T. Fanghänel, and R. G. Haire, Angew. Chem. Int. Ed., 46, 919–922 (2007)CrossRef
  c).S. Skanthakumar, M. R. Antonio, R. E. Wilson, and L. Soderholm, Inorg. Chem., 46, 3485–3491 (2007).CrossRef
  9.S. A. Cotton, in: Lanthanide and Actinide Chemistry–Inorganic Chemistry, John Wiley & Sons (2006), p. 193.CrossRef
  10.K. Lyczko et al., Inorg. Chem. Commun., 24, 234–236 (2012).CrossRef
  11.J. C. Berthet, M. Lance, M. Nierlich, and M. Ephritikhine, J. Inorg. Chem., 2005–2007 (1999).
  12.E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys., 2, 41 (1973).CrossRef
  13.J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B, 46, 6671 (1992).CrossRef
  14.E. Van Lenthe, A. Ehlers, and E. J. Baerends, J. Chem. Phys., 110, 8943 (1999).CrossRef
  15.D. Hannachi, N. Ouddai, and H. Chermette, Dalton Trans., 39, 3673–3680 (2010).CrossRef
  16.G. A. Shamov, Inorg. Chem., 51, 6507–6516 (2012)CrossRef
  17.K. I. M. Ingram, M. J. Tassell, A. J. Gaunt, and N. Kaltsoyannis, Inorg. Chem., 47, 7824–7833 (2008).CrossRef
  18.A. J. Gaunt, S. D. Reilly, A. E. Enriquez, B. L. Scott, J. A. Ibers, P. Sekar, K. I. M. Ingram, N. Kaltsoyannis, and M. P. Neu, Inorg. Chem., 47, No. 1, 29–41 (2008).CrossRef
  19.C. R. Graves, E. J. Schelter, T. Cantat, B. L. Scott, and J. L. Kiplinger, Organometallics, 27, 5371–5378 (2008).CrossRef
  20.J. C. Berthet, M. Nierlich, and M. Ephritikhine, Angew. Chem., Int. Ed., 42, 1952–1954 (2003).CrossRef
  21.J. C. Berthet, M. Lance, M. Nierlich, and M. Ephritikhine, J. Chem. Soc., Chem. Commun., 1373 (1998).
  22.A. L. Allred and E. G. Rochow, J. Org. Chem., 5, 264 (1949).
  23.S. Lakehal, N. Ouddai, D. Hannachi, and M. Bououdina, Int. J. Quantum Chem., 24339 (2012).
  24.R. G. Pearson, Coord. Chem. Rev., 100, 403 (1990).CrossRef
  25.P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev., 103, 1793 (2003).CrossRef
  26.P. G. Parr and R. G. Pearson, J. Am. Chem. Soc., 105, 7512 (1983).CrossRef
  27.R. G. Parr, L. Szentpaly, and S. Liu, J. Am. Chem. Soc., 121, 1922 (1999).CrossRef
  28.T. Koopmans, Physica, 1, 104 (1933).CrossRef
  29.S. Liu, J. Chem. Sci., 117, 477 (2005).CrossRef
  30.K. Lyczko et al., Inorg. Chem. Commun., 24, 234–236 (2012).CrossRef
  31.A. Khalafi-Nezhad and R. F. Alamdari, Tetrahedron, 57, 6805–6807 (2001).CrossRef
  32.A. M. Mendoza-Wilson, G. D. Ávila-Quezada, R. R. Balandrán-Quintana, D. Glossman-Mitnik, and S. Ruiz-Cruz, J. Mol. Struct.: THEOCHEM, 897, 6–11 (2009).CrossRef
  33.D. Marabello, R. Bianchi, G. Gervasio, and F. Cargnoni, Acta Crystallogr., 60, 494 (2004).CrossRef
  34.R. F. W. Bader and H. J. Essen, J. Chem. Phys., 80, 1943–1960 (1984).CrossRef
  35.A. Espinosa, L. Alkorta, J. Elguero, and E. Molins, J. Chem. Phys., 117, 5529 (2002).CrossRef
  36.A. N. Egorova and V. G. Tsirelson, Russ. J. Inorg. Chem., 51, 941 (2006).CrossRef
  37.B. Carles, M. Costas, J. M. Poblet, and M. Rohmer, et al., Inorg. Chem., 35, 298 (1996).
  38.M. Lein, A. Szabo, A. Kovacs, and G. Frenking, Faraday Discuss., 124, 365–378 (2003).CrossRef
  
• 作者单位：M. Lemmouchi (1)
  D. Hannachi (1) (2)
  N. Ouddai (1)
  
  1. Laboratoire Chimie des matériaux et des vivants: Activité, Réactivité, Université El-Hadj Lakhdar, Batna, Algeria
  2. University Farhat Abbasse, Setif, Algeria
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Inorganic Chemistry
  Physical Chemistry
  Atoms, Molecules, Clusters and Plasmas
  Atomic and Molecular Structure and Spectra
  Solid State Physics and Spectroscopy
  Russian Library of Science
  
• 出版者：Springer New York
• ISSN：1573-8779

文摘

Theoretical studies on the lanthanide and actinide triflate complexes M(OTf) _n where M = La, Ce, Gd, Yb, Lu, Th, U, Np, Pu, Am, Cm, Bk, and No; n = 3 and 4, are carried out using functional density theory (DFT). The study of An(OTf)₃ complexes showed that the three OTf groups are bidentate, generating a trigonal prism (TP). Two limiting structures of TP are observed; the most distorted is the thorium triflate Th(OTf)₃ and the ideal one is U(OTf)₃. The highest population contribution of 5d orbital compared to 5f orbital in Th–O bond of Th(OTf)₃ explains the distortion. The intramolecular rearrangement of the OTf ligands in Ln(OTf)₃ generates two conformers. In Yb(OTf)₃, the pseudo-eclipsed and the staggered conformations are stable and can be isolated. Keywords triflate lanthanide actinide coordination intramolecular rearrangement