title: Computational study on the stacking interaction in catechol complexes.
abstract: The stability and electron density topology of catechol complexes (dimers and tetramer) were studied using the MPW1B95 functional. The QTAIM analysis shows that both dimers (face to face and C-H/pi one) display a different electronic origin. The formation of the former is accompanied by a significant change in the values of atomic electron dipole and quadrupole components, flattening the most diffuse part of the electron density distribution toward the molecular plane. A small electron population transfer is observed between catechol monomers connected by C-H/pi interactions, whose QTAIM characterization does not differ from that of a weak hydrogen bond. Cooperative effects in the tetramer on binding energies are small and negligible for bond properties and charge transfer. Nevertheless, they are significant on atomic electron populations.
authors.affiliation: Departamento de Química Física, Facultade de Química, Universidade de Vigo, Lagoas-Marcosende s/n 36310-Vigo, Galicia, Spain.
authors.forename: Laura
authors.initials: L
authors.lastname: Estévez
authors.forename: Nicolás
authors.initials: N
authors.lastname: Otero
authors.forename: Ricardo A
authors.initials: RA
authors.lastname: Mosquera