Abstract
The structures, stability, chemical bonding, aromaticity and first vertical electron transition energies of the group 6 metallacyclic complexes of M(OMe)3η3-R (M=Cr, Mo, and W; R=C3H3, C5H5, C7H5, C9H7, C11H7, C13H9, C13H7 and C15H9) have been investigated using density functional theory (DFT). Calculated results show that the radicals and group 6 metals can form stable metallacyclic complexes containing planar tetracoordinate carbon (ptC). According to [2+2]cycloaddition reactions, we have predicted the variation of the energies and free energies of the reactions to give the stable M(OMe)3η3-R complexes, which indicated that M(OMe)3η3-R (M=Cr and Mo; R=C7H5, C11H7, C13H7 and C15H9) and W(OMe)3η3-R (R=C3H3, C5H5, C7H5, C9H7, C11H7, C13H9, C13H7 and C15H9) are thermodynamically favorable. The first vertical transition energies of M(OMe)3η3-R (M=Cr, Mo and W) are in the range of 492–1020nm, 490–741nm and 401–624nm, respectively.
Published Version
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