IFIBA   22255
INSTITUTO DE FISICA DE BUENOS AIRES
Unidad Ejecutora - UE
artículos
Título:
Pairing and unpairing electron densities in organic systems: two-electron three center through space and through bonds interactions
Autor/es:
ROSANA M. LOBAYAN; ROBERTO C. BOCHICCHIO
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Lugar: New York; Año: 2014 vol. 140 p. 1743021 - 17430212
ISSN:
0021-9606
Resumen:
Two-electron three-center bonding interactions
in organic ions like methonium ($CH_{5}^{+}$), ethonium
($C_{2}H_{7}^{+}$) and protonated alkanes $n-C_{4}H_{11}^{+}$
isomers (butonium cations) are described and characterized within
the theoretical framework of the topological analysis of the
electron density decomposition into its effectively paired and
unpaired contributions. These interactions manifest in some of this
type of systems as a concentration of unpaired electron cloud around
the bond paths, in contrast to the well known paradigmatic boron
hydrids in which it is not only concentrated close to the atomic
nucleus and the bond paths but out of them and over the region
defined by the involved atoms as a whole. This result permits to
propose an attempt of classification for these interactions based in
such manifestations. In the first type it is called as interactions
through bonds (TB) and in the second type as interactions through
space (TS) type.