RT info:eu-repo/semantics/article
T1 Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
A1 Yáñez, Manuel
A1 Montero‐Campillo, M. Merced
A1 Alkorta, Ibon
A1 Blanco Rodríguez, Susana
A1 Verde Domínguez, Andrés
A1 López Alonso, Juan Carlos
K1 Aqueous Ferrocene Complex
AB The structure of the ferrocene-water ((Cp)2Fe:H2O) complex has been characterized by combining state of the art rotational spectroscopy and computational chemistry. Two structures have been retrieved experimentally where water interacts with two distinguished binding sites, the exo Cp π cloud and the planetary-like planar orbit around iron. The spectra of both conformers exhibit significant averaging effects due to the nearly free rotational dynamics of water. This is in good agreement with the exploration of the potential energy surface of (Cp)2Fe:H2O. For water interacting with the exo Cp π cloud, we found three axial conformers giving rise to twenty minima with small internal rotation barriers. Theoretical calculations reveal two minima for the observed equatorial complex. Water interacts with ferrocene quite strongly, exhibiting binding energies above −11 kJ/mol in all binding sites and contributing to small deformations in the structure of bare ferrocene.
PB Wiley-VCH
SN 0947-6539
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/76279
UL https://uvadoc.uva.es/handle/10324/76279
LA spa
NO Chemistry - A European Journal, 2025, vol. 31, n. 29. e202500128
NO Producción Científica
DS UVaDOC
RD 19-jul-2025