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Application of the electron density force to chemical reactivity.

Authors :
Morell C
Ayers PW
Grand A
Chermette H
Source :
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2011 May 28; Vol. 13 (20), pp. 9601-8. Date of Electronic Publication: 2011 Apr 18.
Publication Year :
2011

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.<br /> (This journal is © the Owner Societies 2011)

Details

Language :
English
ISSN :
1463-9084
Volume :
13
Issue :
20
Database :
MEDLINE
Journal :
Physical chemistry chemical physics : PCCP
Publication Type :
Academic Journal
Accession number :
21503299
Full Text :
https://doi.org/10.1039/c0cp02083d