TY - JOUR
T1 - How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene
AU - Vargas-Caamal, Alba
AU - Pan, Sudip
AU - Ortiz-Chi, Filiberto
AU - Cabellos, Jose Luis
AU - Boto, Roberto A.
AU - Contreras-Garcia, Julia
AU - Restrepo, Albeiro
AU - Chattaraj, Pratim K.
AU - Merino, Gabriel
N1 - Publisher Copyright:
© the Owner Societies 2016.
PY - 2016
Y1 - 2016
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84951299190&partnerID=8YFLogxK
U2 - 10.1039/c5cp05956a
DO - 10.1039/c5cp05956a
M3 - Artículo
AN - SCOPUS:84951299190
SN - 1463-9076
VL - 18
SP - 550
EP - 556
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 1
ER -