Topological Description of the Bond Breaking and Bond Forming Processes of the Alkene Protonation Reaction in the Zeolite Chemistry: an AIM Study

ZALAZAR, M. FERNANDA; PERUCHENA, NÉLIDA MARIA

JOURNAL OF MOLECULAR MODELING - (Print)

SPRINGER

Lugar: BERLIN; Año: 2011 vol. 17 p. 2501 - 2511

1610-2940

Density Functional Theory (DFT) and Atoms in Molecules (AIM) theory were used to study the bond breakage and bond formation of the trans-2-butene protonation reaction by an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate (IRC) in terms of several topological properties of relevant BCPs and atomic properties of the key atoms involved in these concerted mechanism, were analyzed in deep. The results, at B3LYP/6-31++G(d,p)//B3LYP/6-31G(d,p) level, explained the electron density redistributions associated with the progressive bond breakage and bond formation of the reaction in study, as well as, the profiles of the electronic flow between the different atomic basins involved in the electron reorganization processes. In addition, we found a useful set of topological indicators that are good to prove what is happening in each bond/atom involved in the reaction site as the reaction progresses. (DOI:10.1007/s00894-010-0933-z)