Structural analogues of Hoveyda–Grubbs catalysts bearing the 1-benzofuran moiety or isopropoxy-1-benzofuran derivatives as olefin metathesis catalysts

摘要: We have used the DFT/M06-D3 computational method to study structures and activation free energies for a series of Hoveyda–Grubbs-like catalysts with isopropoxybenzene part replaced by 1-benzofuran ten derivatives isopropoxy-1-benzofuran. show that while Ru coordination benzofuran oxygen atom is relatively strong, simple modification doesn't lead stable ruthenium complex due geometrical reasons. Some more modifications, which replace phenyl group isopropoxybenzylidene core but leave isopropoxy intact, are good candidates potent metathesis dissociative path 2–5 kcal mol−1 lower than Hoveyda–Grubbs catalyst.