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Issue 14, 2015
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Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

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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.

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

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Publication details

The article was received on 23 Nov 2014, accepted on 23 Feb 2015 and first published on 23 Feb 2015


Article type: Paper
DOI: 10.1039/C4CP05454G
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Citation: Phys. Chem. Chem. Phys., 2015,17, 9359-9368
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    Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

    F. De Proft, V. Forquet, B. Ourri, H. Chermette, P. Geerlings and C. Morell, Phys. Chem. Chem. Phys., 2015, 17, 9359
    DOI: 10.1039/C4CP05454G

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