title: How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene.
abstract: An exhaustive exploration of the potential energy surfaces of ferrocene, ruthenocene and osmocene dimers has been performed. Our computations involving dispersion show that only four different isomers are present in each metallocene dimer. The collective action of small interaction energies of dispersive nature leads to a dissociation energy of 7.5 kcal mol(-1) for the ferrocene dimer. Dispersion has strong effects on the geometrical parameters, reducing the M···M distances by almost 1 Å. Our results also reveal that inclusion of entropic factors modifies the relative stability of the complexes. The nature of bonding is examined using the energy decomposition analysis and the non-covalent interaction index. Both analyses indicate that dispersion is the major contributing factor in stabilizing a metallocene dimer.
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., Mexico. gmerino@mda.cinvestav.mx.
authors.forename: Alba
authors.initials: A
authors.lastname: Vargas-Caamal
authors.forename: Sudip
authors.initials: S
authors.lastname: Pan
authors.forename: Filiberto
authors.initials: F
authors.lastname: Ortiz-Chi
authors.forename: Jose Luis
authors.initials: JL
authors.lastname: Cabellos
authors.forename: Roberto A
authors.initials: RA
authors.lastname: Boto
authors.forename: Julia
authors.initials: J
authors.lastname: Contreras-Garcia
authors.forename: Albeiro
authors.initials: A
authors.lastname: Restrepo
authors.forename: Pratim K
authors.initials: PK
authors.lastname: Chattaraj
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino