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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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Article information


Submitted
05 Oct 2015
Accepted
11 Nov 2015
First published
11 Nov 2015

Phys. Chem. Chem. Phys., 2016,18, 550-556
Article type
Paper
Author version available

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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