Abstract
Exploring the balance of energetics between planar and pyramidal forms of [Y(O-2,6-tBu2-4-MePh)3] and related complexes.
Highlights
The identification of three-coordinate rare-earth compounds was an important milestone in the chemistry of group 3 and the f-block.[1,2,3,4] The first of these complexes to be characterised utilised the hexamethyldisilazide {NIJSiMe3)[2], or N′′} ligand, which is sterically very bulky, inhibiting bridged motifs, and imparts good hydrocarbon solubility to the compounds
The study of these polymorphic systems has been complemented by computational studies in the gas phase and solid state that confirm that these complexes lie in a very shallow potential energy surface that allow molecules to transition between planar and pyramidal structures upon a change in temperature
The structure of 2 shows Ce disordered over two positions with Σ(O–Ce–O) equal to 349.7IJ2)° and 356.3IJ2)°, i.e. the second Ce atom position does not lead to a planar geometry, but rather a second, albeit shallow, pyramid
Summary
The identification of three-coordinate rare-earth compounds was an important milestone in the chemistry of group 3 and the f-block.[1,2,3,4] The first of these complexes to be characterised utilised the hexamethyldisilazide {NIJSiMe3)[2], or N′′} ligand, which is sterically very bulky, inhibiting bridged motifs, and imparts good hydrocarbon solubility to the compounds. In studying the crystal structure of [YIJO-2,6-tBu2-4-MeC6H2)3] [1] at different temperatures, three phase transitions were observed. The study of these polymorphic systems has been complemented by computational studies in the gas phase and solid state that confirm that these complexes lie in a very shallow potential energy surface that allow molecules to transition between planar and pyramidal structures upon a change in temperature.
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