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.

A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study / Cigarini, Luigi; Vanossi, Davide; Bondioli, Federica; Fontanesi, Claudio. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9084. - 17:32(2015), pp. 20522-20529. [10.1039/c5cp01852h]

A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study

BONDIOLI, Federica;
2015

Abstract

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.
A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study / Cigarini, Luigi; Vanossi, Davide; Bondioli, Federica; Fontanesi, Claudio. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9084. - 17:32(2015), pp. 20522-20529. [10.1039/c5cp01852h]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2794774
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