{"paper":{"title":"Hydrolysis of ferric ion in water and conformational equilibrium","license":"","headline":"","cross_cats":["physics.atm-clus","physics.bio-ph"],"primary_cat":"physics.chem-ph","authors_text":"Lawrence R. Pratt (Theoretical Division, Los Alamos National Laboratory), P. Jeffrey Hay, Richard L. Martin","submitted_at":"1997-10-20T23:14:40Z","abstract_excerpt":"Reported here are results of theoretical calculations on the hexaaquoferric complex and deprotonated products to investigate the molecular mechanisms of hydrolysis of ferric ion in water. The combination of density functional electronic structure techniques and a dielectric continuum model for electrostatic solvation applied to the Fe(H$_2$O)$_6$$^{3+}$ complex yields -1020~kcal/mol (experimental values -1037~kcal/mol to -1019~kcal/mol) for the absolute free energy of the aqueous ferric ion. The predicted reaction energy change for the first hydrolysis is 2 kcal/mol (compared to 3 kcal/mol exp"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"physics/9710026","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}