Molecular graphics investigation of the addition of nucleophiles to (η4:butadiene) M(CO)3 complexes (M=Fe,Co+)

摘要: The addition reactions of nucleophiles to (η4-butadiene)M(CO)3 complexes (M = Fe, Co+) were investigated using a theoretical model recently developed in the framework extended Huckel method and allowing evaluation intermolecular interaction energy Eint between organometallic substrate hydride ion, chosen as reactant. When taking account both electrostatic charge-transfer components Eint, it is seen that this able rationalize remarkable difference regioselectivity exhibited by these two towards nucleophilic attack an identical reactant: iron complex slightly favours approach internal carbon atom diene, but cobalt exhibits marked preference for on external atom. This complete agreement with experimental observations results previous second order perturbational analysis.