{"paper":{"title":"Theoretic Insight into CO2 Reduction at Active Sites of Molybdenum and Tungsten Enzymes: a {\\pi} Interaction between CO2 and Tungsten Bis-Dithiolene Complexes","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Jing Gu, Yong Yan","submitted_at":"2014-12-08T16:33:52Z","abstract_excerpt":"Active sites of molybdenum and tungsten enzymes, particularly mononuclear tungsten formate dehydrogenase (FDH) have been theoretically investigated towards their interaction with CO2. Obvious {\\pi} interaction has been found between the 2e reduced metallodithiole moiety and the molecular CO2. This weak {\\pi} bonding is predicated both at gas phase, noted as -6.0 kcal/mol and aqueous solvation level, -3.6 kcal/mol. Such interaction is not only limited to CO2, but also to the CO2 reduced product, i.e. formate, in the form of anion- {\\pi} interaction, noted as -6.8 kcal/mol and -4.1 kcal/mol resp"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1412.2655","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"}