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Issue 1, 2016
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How strong are the metallocene–metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

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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.

Graphical abstract: How strong are the metallocene–metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

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Publication details

The article was received on 05 Oct 2015, accepted on 11 Nov 2015 and first published on 11 Nov 2015


Article type: Paper
DOI: 10.1039/C5CP05956A
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Phys. Chem. Chem. Phys., 2016,18, 550-556

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    How strong are the metallocene–metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

    A. Vargas-Caamal, S. Pan, F. Ortiz-Chi, J. L. Cabellos, R. A. Boto, J. Contreras-Garcia, A. Restrepo, P. K. Chattaraj and G. Merino, Phys. Chem. Chem. Phys., 2016, 18, 550
    DOI: 10.1039/C5CP05956A

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