Tris(pyrazolyl)phosphine Oxide and Tris(triazolyl)phosphine Oxide Scorpion Ligands. Issue 10 (17th December 2013)

• Record Type: Journal Article
• Authors: Tazelaar, Cornelis G. J.; Lyaskovskyy, Volodymyr; van Doorn, Ilana M.; Schaapkens, Xander; Lutz, Martin; Ehlers, Andreas W.; Slootweg, J. Chris; Lammertsma, Koop
• Other Names: Caporali Maria sponsoringEditor.
• Is Part Of: European journal of inorganic chemistry. Issue 10(2014)
• Page Start: 1836
• Page End: 1842
• Publication Date: 2013-12-17
• Subjects: Tridentate ligands -- Tripodal li­gands -- Transition metals -- Copper -- Density functional calculations; Chemistry, Inorganic -- Periodicals; Organometallic chemistry -- Periodicals; Bioinorganic chemistry -- Periodicals; Solid state chemistry -- Periodicals; 546
• DOI: 10.1002/ejic.201301352
• Languages: English
• ISSNs: 1434-1948

Abstract

Abstract: DFT calculations were performed on copper(I) complexes of neutral scorpion ligands based on either pyrazolyl (Pz) or triazolyl (Tz) rings with both methane and phosphine oxide apexes, that is, HC(Pz)3, OP(Pz)3, HC(Tz)3, and OP(Tz)3 . The analyses reveal that all four ligands have similar donor properties and that their differences are easily compensated by the proper choice of substituents. This computational study strongly suggests that the readily synthesizable neutral phosphine oxide capped scorpion ligands should have broad applicability. Experimentally, the two OP‐capped ligands act differently on copper(I) complexation. With OP(Tz)3, a crystallographically characterized dimeric tris(triazolyl)phosphine oxide based copper(I) complex was obtained, whereas instead a monomer was reported for OP(Pz)3 . Abstract : Phosphorus‐centered scorpion ligands OP(Pz)3 (Pz = pyrazolyl) and OP(Tz)3 (Ty = triazolyl) were found to be similar to their carbon analogues [HC(Pz)3 and HC(Tz)3 ], also on Cu I complexation, according to DFT calculations. Experimentally, the two OP‐capped ligands act differently from each other, giving the expected monomer for the Cu I complex of OP(Pz)3, but a dimer for that of OP(Tz)3 .