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Issue 20, 2011
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Application of the electron density force to chemical reactivity

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Abstract

In this paper the concept of force experienced by the electron density is applied to chemical reactivity. The force is based upon the gradient of a local chemical potential. Closely related concepts such as force field lines and local electron flux are defined to provide insight in chemical reactivity. The time evolution of a molecular site density is also proposed. From the divergence of the force, the nucleophilic and electrophilic behaviour of atomic sites are characterized. Finally, the relations between the force and local conceptual DFT descriptors are also given.

Graphical abstract: Application of the electron density force to chemical reactivity

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Publication details

The article was received on 07 Oct 2010, accepted on 18 Mar 2011 and first published on 18 Apr 2011


Article type: Paper
DOI: 10.1039/C0CP02083D
Citation: Phys. Chem. Chem. Phys., 2011,13, 9601-9608
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    Application of the electron density force to chemical reactivity

    C. Morell, P. W. Ayers, A. Grand and H. Chermette, Phys. Chem. Chem. Phys., 2011, 13, 9601
    DOI: 10.1039/C0CP02083D

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