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

Authors :
Cigarini L
Vanossi D
Bondioli F
Fontanesi C
Source :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2015 Aug 28; Vol. 17 (32), pp. 20522-9. Date of Electronic Publication: 2015 Jul 22.
Publication Year :
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.

Details

Language :
English
ISSN :
1463-9084
Volume :
17
Issue :
32
Database :
MEDLINE
Journal :
Physical chemistry chemical physics : PCCP
Publication Type :
Academic Journal
Accession number :
26198092
Full Text :
https://doi.org/10.1039/c5cp01852h