Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

Physical Chemistry Chemical Physics : PCCP
Frank De ProftChristophe Morell

Abstract

The electron density changes from reactants towards the transition state of a chemical reaction is expressed as a linear combination of the state-specific dual descriptors (SSDD) of the corresponding reactant complexes. Consequently, the SSDD can be expected to bear important resemblance to the so-called natural orbitals for chemical valence (NOCV), introduced as the orbitals that diagonalize the deformation density matrix of interacting molecules. This agreement is shown for three case studies: the complexation of a Lewis acid with a Lewis base, a SN2 nucleophilic substitution reaction and a Diels-Alder cycloaddition reaction. As such, the SSDD computed for reactant complexes are shown to provide important information about charge transfer interactions during a chemical reaction.

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Citations

Dec 15, 2015·Physical Chemistry Chemical Physics : PCCP·Frédéric GuéganChristophe Morell
Jul 25, 2017·Journal of Molecular Modeling·Ramón Alain Miranda-QuintanaChristophe Morell
Dec 28, 2019·The Journal of Physical Chemistry. a·F GuéganC Morell

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