Abstract
Mononuclear oxovanadium(V) complexes [V(O)XL (1: X = Ot-Bu, 2: X = Cl)] [H2L: 2,2'-methylene bis(4,6-di-tert-butylphenol)(4'-tert-butyl-6'-(1-adamantyl)phenol)] directed towards asymmetric catalysis have been synthesised as racemic compounds using an unsymmetric and achiral phenolic bidentate ligand (H2L), and NMR and UV-vis absorption spectroscopies, single-crystal X-ray diffraction, and IR spectroscopy revealed their racemic chiral-at-vanadium structures in solution and in the crystal. In addition, theoretical calculations revealed that the HOMO-LUMO energy gap is smaller for unsymmetric ligands, which promotes d-orbital splitting of the metal centre.
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