A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01852h

The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate) 3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory. Analysis of the DRC trajectory provides a detailed molecular insight into the catalytic effect observ...

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Bibliographic Details
Main Authors Cigarini, Luigi, Vanossi, Davide, Bondioli, Federica, Fontanesi, Claudio
Format Journal Article
LanguageEnglish
Published 05.08.2015
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Summary:The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate) 3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory. Analysis of the DRC trajectory provides a detailed molecular insight into the catalytic effect observed in the acidic reaction environment, compared to the neutral one. The presence of an additional proton in the reaction system, meant to simulate an acidic reaction environment, dramatically affects the reaction path: both by decreasing the activation energy of the complex dissociation and leading to the formation of acetone. The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate) 3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory.
Bibliography:10.1039/c5cp01852h
Electronic supplementary information (ESI) available. See DOI
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp01852h