Can related pyridine-alkoxide titanium complexes adopt different geometries?  A combined experimental and theoretical study

R Fandos, B Gallego, M I López-Solera, A Otero, A Rodríguez, M J Ruiz, P Terreros, Tanja Van Mourik

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

A series of new titanium pyridine−alkoxide complexes, [TiCp*Cl{2,6-(OCH2)2py-κ3-O,N,O}] (2), [TiCp*{2,6-(OCH2)py(CH2OH)-κ1-O}{2,6-(OCH2)2py-κ3-O,N,O}] (3), [TiCp*Me2{2-(OCH2)py-κ1-O}] (4), [TiCp*Me{2-(OCH2)py-κ1-O}2] (5), and [TiCp*(O){2-(OCH2)py-κ2-O,N})] (6), have been synthesized. All of these compounds were characterized by NMR spectroscopy. The single-crystal structures of [TiCp*Me{2,6-(OCH2)2py-κ3-O,N,O}] (1), 2, 3, and 4 were determined and revealed the presence of piano and nonpiano stool geometries. The molecular structures of 1, 2, and 3 were also studied by means of density functional theory (DFT) in an attempt to rationalize the possible reasons for the stabilization of one or other geometry.
Original languageEnglish
Pages (from-to)1329-1335
Number of pages7
JournalOrganometallics
Volume28
DOIs
Publication statusPublished - 9 Mar 2009

Keywords

  • CAMBRIDGE STRUCTURAL DATABASE
  • CRYSTAL-STRUCTURES
  • METAL ALKYL
  • LIGATION
  • LIGANDS
  • APPROXIMATION
  • DERIVATIVES
  • REACTIVITY
  • CHEMISTRY
  • GROUP-4

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