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An In-Depth Computational Study of Alkene Cyclopropanation Catalyzed by Fe(porphyrin)(OCH₃) Complexes. The Environmental Effects on the Energy Barriers.

ABSTRACT: Iron porphyrin methoxy complexes, of the general formula [Fe(porphyrin)(OCH₃)], are able to catalyze the reaction of diazo compounds with alkenes to give cyclopropane products with very high efficiency and selectivity. The overall mechanism of these reactions was thoroughly investigated with the aid of a computational approach based on density functional theory calculations. The energy profile for the processes catalyzed by the oxidized [Fe^III(Por)(OCH₃)] (Por = porphine) as well as the reduced [Fe^II(Por)(OCH₃)]^- forms of the iron porphyrin was determined. The main reaction step is the same in both of the cases, that is, the one leading to the terminal-carbene intermediate [Fe(Por)(OCH₃)(CHCO₂Et)

SUBMITTER: Casali E

PROVIDER: S-EPMC8009515 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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An In-Depth Computational Study of Alkene Cyclopropanation Catalyzed by Fe(porphyrin)(OCH₃) Complexes. The Environmental Effects on the Energy Barriers.

OmicsDI is part of the ELIXIR infrastructure

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Dataset Information

An In-Depth Computational Study of Alkene Cyclopropanation Catalyzed by Fe(porphyrin)(OCH3) Complexes. The Environmental Effects on the Energy Barriers.

OmicsDI is part of the ELIXIR infrastructure

Tweets

An In-Depth Computational Study of Alkene Cyclopropanation Catalyzed by Fe(porphyrin)(OCH₃) Complexes. The Environmental Effects on the Energy Barriers.