Ab initio molecular orbital studies of elementary reactions and homogeneous catalytic cycles with organometallic compounds
نویسندگان
چکیده
Results of ab initio molecular orbital studies are presented for one elementary reaction and two full catalytic cycles of organo-transition metal complexes: (i) the oxidative addition of H-H, C-H, N-H, 0-H and Si-H bonds to CpRh(C0) in gas phase, (ii) the full catalytic cycle of hydroboration of olefin with Rh(PR3)2Cl, and (iii) the full catalytic cycle of hydroformylation of olefin with RhH(C0)2(PR3)2.
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