posted on 2012-12-10, 00:00authored byYi Rong, Ahmed Al-Harbi, Gerard Parkin
Analysis of a monoclinic modification of Zr(CH2Ph)4 by single-crystal X-ray diffraction reveals that
the bond
angles Zr–CH2–Ph in this compound span a
range of 25.1°, which is much larger than previously observed
for the orthorhombic form (12.1°). In accord with this large
range, density functional theory calculations demonstrate that little
energy is required to perturb the Zr–CH2–Ph
bond angles in this compound. Furthermore, density functional theory
calculations on Me3ZrCH2Ph indicate that bending
of the Zr–CH2–Ph moiety in the monobenzyl
compound is also facile, thereby demonstrating that a benzyl ligand
attached to zirconium is intrinsically flexible, such that its bending
does not require a buffering effect involving another benzyl ligand.