Exploring Chemistry through the Source Function for the Electron and the Electron Spin Densities
Chapter
Publication Date:
2016
abstract:
The Source Function, a chemical descriptor introduced by Bader and
Gatti in 1998, represents a challenging tool to see the electron density from an
unusual perspective. Namely, as caused, at any point in the space, by source
contributions operating at all other points of space. Summing up the local sources
over the atomic basins of a system, enable us to regard the electron density at any
system's location as determined by smaller or larger contributions from all the
atoms or group of atoms of the system. Such decomposition of sources provides
valuable chemical insight and it may be applied, on the same grounds, to theoretically
or experimentally derived electron densities. Two recent Source Function
developments, specifically its application to detect subtle electron delocalization
effects and its extension to the electron spin density sources are reviewed through
this chapter. An original application, as viewed through the eyes of the Source
Function, then follows each illustrated development. Precisely: (a) the electron
delocalization mechanisms in complex and non planar aromatic systems, like the
homotropylium cation and the 1,6-methano[10]annulene, and (b) the spin density
transferability properties in a series of n-alkyl radicals.
Iris type:
02.01 Contributo in volume (Capitolo o Saggio)
Keywords:
Source Function; Electron density; Electron Spin Density; Chemical bonding; Electron conjugation; Aromaticity; Non-planar aromatic frameworks; Chemical transferability; Spin density transferability
List of contributors:
Gatti, CARLO EDOARDO
Book title:
Applications of Topological Methods in Molecular Chemistry