2026-05-05T19:32:58Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/762792025-11-14T07:02:19Zcom_10324_1186com_10324_931com_10324_894col_10324_1404

00925njm 22002777a 4500 dc Yáñez, Manuel author Montero‐Campillo, M. Merced author Alkorta, Ibon author Blanco Rodríguez, Susana author Verde Domínguez, Andrés author López Alonso, Juan Carlos author 2025 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. Chemistry - A European Journal, 2025, vol. 31, n. 29. e202500128 0947-6539 https://uvadoc.uva.es/handle/10324/76279 10.1002/chem.202500128 29 Chemistry – A European Journal 31 1521-3765 Aqueous Ferrocene Complex Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex