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Two structures have been retrieved experimentally where water interacts with two distinguished binding sites, the\n                    <jats:italic>exo<\/jats:italic>\n                    Cp \u03c0 cloud and the planetary\u2010like 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)\n                    <jats:sub>2<\/jats:sub>\n                    Fe:H\n                    <jats:sub>2<\/jats:sub>\n                    O. For water interacting with the\n                    <jats:italic>exo<\/jats:italic>\n                    Cp \u03c0 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 \u221211\u2005kJ\/mol in all binding sites and contributing to small deformations in the structure of bare ferrocene.\n                  <\/jats:p>","DOI":"10.1002\/chem.202500128","type":"journal-article","created":{"date-parts":[[2025,2,26]],"date-time":"2025-02-26T13:51:36Z","timestamp":1740577896000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex"],"prefix":"10.1002","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1196-3844","authenticated-orcid":false,"given":"Susana","family":"Blanco","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica y Qu\u00edmica Inorg\u00e1nica and IU-CINQUIMA Facultad de Ciencias Universidad de Valladolid  Valladolid Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3595-3544","authenticated-orcid":false,"given":"Andr\u00e9s","family":"Verde","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica y Qu\u00edmica Inorg\u00e1nica and IU-CINQUIMA Facultad de Ciencias Universidad de Valladolid  Valladolid Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1028-779X","authenticated-orcid":false,"given":"Juan Carlos","family":"L\u00f3pez","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica y Qu\u00edmica Inorg\u00e1nica and IU-CINQUIMA Facultad de Ciencias Universidad de Valladolid  Valladolid Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0854-585X","authenticated-orcid":false,"given":"Manuel","family":"Y\u00e1\u00f1ez","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, Facultad de Ciencias Universidad Aut\u00f3noma de Madrid and Institute for Advanced Research in Chemical Sciences (IAdChem)  Campus de Excelencia UAM-CSIC Madrid Cantoblanco 28049 Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9499-0900","authenticated-orcid":false,"given":"M. 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