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Application of the electron density force to chemical reactivity.

Christophe Morell 1 Paul W Ayers 2 André Grand 1 Henry Chermette 3
1 LAN - Laboratoire Lésions des Acides Nucléiques
SCIB - UMR E3 - Service de Chimie Inorganique et Biologique : DSM/INAC/SCIB
3 CHEMOD - CHEmometry et MODélisation moléculaire (2011-2014)
ISA - Institut des Sciences Analytiques
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.
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Submitted on : Monday, October 28, 2013 - 1:30:20 PM
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Christophe Morell, Paul W Ayers, André Grand, Henry Chermette. Application of the electron density force to chemical reactivity.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (20), pp.9601-9608. ⟨10.1039/c0cp02083d⟩. ⟨hal-00877376⟩



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