TY - JOUR
T1 - Tris(pyrazolyl)phosphine oxide and Tris(triazolyl)phosphine oxide scorpion ligands
AU - Tazelaar, Cornelis G.J.
AU - Lyaskovskyy, Volodymyr
AU - Van Doorn, Ilana M.
AU - Schaapkens, Xander
AU - Lutz, Martin
AU - Ehlers, Andreas W.
AU - Slootweg, J. Chris
AU - Lammertsma, Koop
PY - 2014/4
Y1 - 2014/4
N2 - 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.
AB - 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.
KW - Copper
KW - Density functional calculations
KW - Transition metals
KW - Tridentate ligands
KW - Tripodal ligands
UR - http://www.scopus.com/inward/record.url?scp=84897466524&partnerID=8YFLogxK
U2 - 10.1002/ejic.201301352
DO - 10.1002/ejic.201301352
M3 - Article
AN - SCOPUS:84897466524
SN - 1434-1948
SP - 1836
EP - 1842
JO - European Journal of Inorganic Chemistry
JF - European Journal of Inorganic Chemistry
IS - 10
ER -