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For three models that include the CO ligand at different positions, often indistinguishable on the basis of the crystallographic data, we optimized the structures and calculated the ligand stretching frequencies. Comparison with the experimental IR data reveals that the CO ligand is in <jats:italic>trans<\/jats:italic> position to the substrate\u2010binding site of the bimetallic [NiFe] cluster.<\/jats:p>","DOI":"10.1002\/cphc.201200562","type":"journal-article","created":{"date-parts":[[2012,9,3]],"date-time":"2012-09-03T10:16:59Z","timestamp":1346667419000},"page":"3852-3856","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["Revealing the Absolute Configuration of the CO and CN<sup>\u2212<\/sup> Ligands at the Active Site of a [NiFe] Hydrogenase"],"prefix":"10.1002","volume":"13","author":[{"given":"Yvonne","family":"Rippers","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marius","family":"Horch","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Peter","family":"Hildebrandt","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ingo","family":"Zebger","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maria Andrea","family":"Mroginski","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2012,9,3]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr050196r"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr050195z"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1038\/373580a0"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/bi00016a026"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja962270g"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.274.6.3331"},{"volume-title":"Advanced Inorganic Chemistry","year":"1988","author":"Cotton F. 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