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

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  • Theoretical elucidation of reaction mechanisms of transition metal complex catalysts using the molecular orbital method.
  • ヒ ケイケンテキ ブンシ キドウホウ オ モチイタ センイ キンゾク ショクバ

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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 ab initio 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.

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