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The computational studies (essentially by DFT methods) of alkene (olefin), and alkyne metathesis by d0 transition metal alkylidene or alkylidyne catalysts are described. The scope of the review includes molecular catalysts (Mo, W, Re), well‐defined catalysts (Mo, W, Re, Ta) supported on oxides (silica, alumina) and also heterogeneous catalysts (MoO3, Re2O7 and related) on supports (zeolites, alumina...
NMR spin–spin J C–H coupling constants have been calculated for the α-alkylidene C–H bond in several high oxidation state d 0 transition metal-alkylidene complexes (M=Re, Mo, Ta). The DFT(B3PW91) calculations have been carried out using the GIAO method for the isolated molecules, with no solvent effect or thermal corrections. The experimental systems have been modeled either by replacing...
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