非経験的分子軌道法を用いた遷移金属触媒反応機構の解明

概要

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Recent theoretical studies on reactions of organotransition metal complexes will be reviewed, in which the structures of transition states as well as reactants and products have been optimized with the <I>ab initio</I> molecular orbital energy gradient method. Those studies have covered the elementary organometallic reactions such as oxidative addition/reductive elimination, olefin insertion/β-hydrogen elimination, carbonyl insertion, thermolysis of ketene complex, isomerization of metallacycle to an alkylidene-olefin complex and methylidene migratory insertion into an M-H bond. In addition, as a combination of a series of elementary organometallic reactions, the potential energy profile of a full catalytic cycle of olefin hydrogenation by the Wilkinson catalyst has been obtained.