Synthesis and Characterization of Pentaarylated [60]Fullerene Coordinated Complexes [(η 2 ‐Ar 5 C 60 H)M(PPh 3 ) 2 ] (M = Pt, Pd) and an ab initio Study on Their Isomerism

This paper reports on the first examples of η 2 ‐pentaarylated [60]fullerene organometallic complexes [(η 2 ‐Ar 5 C 60 H)M(PPh 3 ) 2 ] ( 1 : Ar = Ph, M = Pt; 2 : Ar = m ‐MeC 6 H 4 , M = Pt; 3 : Ar = p ‐MeC 6 H 4 , M = Pt; 4 : Ar = Ph, M = Pd; 5 : Ar = m ‐MeC 6 H 4 , M = Pd; 6 : Ar = p ‐MeC 6 H 4 , M = Pd), which were synthesized by treatment of [M(PPh 3 ) 4 ] with Ar 5 C 60 H and fully characterized by elemental analyses and their 1 H NMR, 31 P NMR, IR, UV/Vis, and FAB‐MS data. The 1 H NMR spectra displayed by the protons directly bonded to the C 60 core and the 31 P NMR spectra caused by the PPh 3 ligands indicated that complexes 1 − 6 exist as mixtures of isomers. To gain insights into the isomerism of 1 − 6 , the regioselectivity of the pentaarylated derivatives Ar 5 C 60 H as ligands coordinated to Pt 0 or Pd 0 has been studied by means of ab initio calculations. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)