Figure 2.

Optimized geometries of the (a) octahedral and (b) pyramidal forms of the complex Zn(hfa)₂TMEDA (computed at the M06/D95+(d,p) level of theory). (a) Octahedral complex (Oct), which is the minimum energy structure, evidencing the pseudo-octahedral Zn coordination environment. (b) Pyramidal complex (Pyr), highlighting the breakage of the bond between the β-diketonate oxygen O_2′ and the Zn center. Pyr is higher in energy than Oct by 13.06 kcal/mol at the M06/D95+(d,p) level, and by 10.02 kcal/mol at the PBE-D2/PW level. C₁* and C₂* indicate the central C atoms of the hfa ligands. Color codes: Zn, grey; F, green; O, red; N, blue; C, cyan; H, white.