The effect of the withdrawing ability of -CF3 groups in a large and flexible bidentate ligand has been evaluated by monitoring the course of solid-state dehydrochlorination reactions. We demonstrate that the coordination bond formation does not occur by mechanochemical means from a second coordination sphere adduct. Quantum mechanical calculations have shown that frontier molecular orbital energy and net charges at N centers can justify the less reactive nature of the partially fluorinated ligand, corroborating the experimental results.

Insights into the electron-donating and withdrawing effect of the functional groups on mechanochemical dehydrochlorination reactions

FAMULARI, ANTONINO;Martí Rujas, Javier
2017

Abstract

The effect of the withdrawing ability of -CF3 groups in a large and flexible bidentate ligand has been evaluated by monitoring the course of solid-state dehydrochlorination reactions. We demonstrate that the coordination bond formation does not occur by mechanochemical means from a second coordination sphere adduct. Quantum mechanical calculations have shown that frontier molecular orbital energy and net charges at N centers can justify the less reactive nature of the partially fluorinated ligand, corroborating the experimental results.
Ligands
Molecular orbitals
Quantum theory
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/1031728
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