A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study
Luigi Cigarini1, Davide Vanossi, Federica Bondioli
1University of Modena and Reggio Emilia, DSCG, Via G. Campi 41125, Modena, Italy. claudio.fontanesi@unimore.it.
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.
Related Concept Videos
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
02:42Valence Bond Theory
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...