Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study

ZALAZAR, M. F.; PERUCHENA, N. M.

JOURNAL OF MOLECULAR MODELING - (Print)

SPRINGER

Año: 2011 vol. 17 p. 2501 - 2511

1610-2940

Density functional theory and atoms in molecules theory were used to study bond breakage and bond formation in the trans-2-butene protonation reaction in an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate, in terms of several topological properties of relevant bond critical points and atomic properties of the key atoms involved in these concerted mechanisms, were analyzed in depth. At B3LYP/6-31++G(d,p)//B3LYP/6-31G(d,p) level, the results explained the electron density redistributions associated with the progressive bond breakage and bond formation of the reaction under study, as well as the profiles of the electronic flow between the different atomic basins involved in these electron reorganization processes. In addition, we found a useful set of topological indicators that are useful to show what is happening in each bond/atom involved in the reaction site as the reaction progresses. Figure Variation in the local electron density at selected bond critical points (BCPs) along the intrinsic reaction coordinate (IRC) for the trans-2-butene protonation reaction by acidic zeolite. The transition state (TS) is located at the value s = 0.0 of the reaction coordinate