An investigation of ethylene rotational barriers for 5-coordinate d8 metal bis-ethylene complexes

The crystal structure of the bis-ethylene pincer complex (CF3PCP)Ir(C2H4)2 and calculations of ethylene rotational dynamics using DFT methods are presented. Comparisons to known bis-ethylene TBP complexes show that discrete rotational barriers for equatorial and axial ethylene ligands are unprecedented.71