Skip to Main content Skip to Navigation
Journal articles

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

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 S(N)2 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.
Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-01187515
Contributor : Agnès Bussy <>
Submitted on : Thursday, August 27, 2015 - 9:02:23 AM
Last modification on : Friday, April 17, 2020 - 2:52:02 PM

Identifiers

Collections

Citation

Franck de Proft, Valérian Forquet, Benjamin Ourri, Henry Chermette, Paul Geerlings, et al.. 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, Royal Society of Chemistry, 2015, 17 (14), pp.9359-9368. ⟨10.1039/c4cp05454g⟩. ⟨hal-01187515⟩

Share

Metrics

Record views

165