Exploratory study of the electron-density relocalization process in benzene through a time-dependent topological analysis.
A time-dependent topological analysis of the electron density in benzene provides quantitative information about charge oscillation processes, and particularly about the two highest pi orbitals contributions to carbon topological basins. In this exploratory study coupling one molecular-dynamic trajectory to a topological analysis, Fourier transform of the topological time data autocorrelation functions indicates frequencies of oscillations, and shows that carbon atoms, though identical in average, would be more or less highest occupied molecular-orbital reactive with a cyclic behavior.
Chevreau
Hilaire
H
Laboratoire de Chimie Théorique, Unité Mixte de Recherche, Centre National de la Recherche Scientifique [(UMR-CNRS) 7616], Université Pierre et Marie Curie, Paris, France. chevreau@lct.jussieu.fr