Abstract
A new (salen)MnIII chloro complex (7) has been prepared and characterized by elemental analysis, IR spectroscopy, FAB mass spectrometry, and X-ray crystallography. Single crystal X-ray structure analysis revealed that 7 crystallizes in the orthorhombic space group P21212 with a = 17.1585(4), b = 18.2591(6), c = 13.0476(3) Å, V = 4087.80(19) Å3, and eight molecules in the unit cell. In contrast to the literature catalysts 1 and 2, the heteroalkyl substituents near to the chiral centers in the diimine moiety of 7 are axial, leading to the inversion of enantioselection of former epoxidation catalysts 3. In addition, the application of different DFT methods (UB3LYP/LANL2DZp, UBP86/LACVP*) showed that a possible Mn ··· OMe interaction, found in the solid state for 7A, of the axial CH2OMe substituent in the ligand backbone is very weak and, therefore, the inversed enantioselectivity compared to literature catalysts originates from the axial heteroalkyl backbone substituents.
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