Ab initio Topological Analysis of the Electronic Density in n-butonium Cations and your Van der Waals Complexes.

OKULIK, N. B.; SOSA, G. L.; ESTEVES, P.; MOTA, C.; JUBERT, A. H.; NELIDA MARIA PERUCHENA

Journal of Physical Chemistry A

American Chemical Society Publ

Lugar: American Chemical Society Publ; Año: 2002 vol. 106 p. 1584 - 1595

1089-5639

In this work, the topology of the ab initio electronic density charge, using the theory of atoms in molecules (AIM), developed by Bader, is studied for the n-C4H11+ species, the protonated n-butane. The electronic delocalization that operates through the ó bonds in saturated molecules and specifically in protonated alkanes is studied by means of analysis of the charge density and the bond critical points. This analysis is used in order to establish a relationship among the parameters that determine the stability order found for the different species and relate them with the carbonium ions structure. Comparing these results with the i-C4H11+ allow us to study the nature of the 3c−2e bonds in alkanes in greater detail, permitting the description on the ó basicity and reactivity scales in terms of structural parameters of the carbonium ions.