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19 which both show only small deviations from planarity. Semi-empirical and ab initio calculations (vide infra) confirm this assumption.
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27 and HF/3-21G* levels. Geometry optimizations of the free ligand, 1, were carried out without any geometric constrains. Geometry optimizations of the distorted ligand were carried out with the torsional angles φ1 and φ2 constrained to the values observed in the X-ray structure; the structure was otherwise unconstrained.
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