{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T02:35:03Z","timestamp":1792204503729,"version":"4.4.0"},"reference-count":40,"publisher":"American Chemical Society (ACS)","issue":"16","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Inorg. Chem."],"published-print":{"date-parts":[[2008,8,1]]},"DOI":"10.1021\/ic8007552","type":"journal-article","created":{"date-parts":[[2008,7,12]],"date-time":"2008-07-12T06:00:45Z","timestamp":1215842445000},"page":"7405-7414","source":"Crossref","is-referenced-by-count":102,"title":["Redox and Structural Properties of Mixed-Valence Models for the Active Site of the [FeFe]-Hydrogenase: Progress and Challenges"],"prefix":"10.1021","volume":"47","author":[{"given":"Aaron K.","family":"Justice","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, and Department of Biotechnology and Biosciences, University of Milano\u2014Bicocca, Piazza della Scienza 1, 20126 Milan, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Luca","family":"De Gioia","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, and Department of Biotechnology and Biosciences, University of Milano\u2014Bicocca, Piazza della Scienza 1, 20126 Milan, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mark J.","family":"Nilges","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, and Department of Biotechnology and Biosciences, University of Milano\u2014Bicocca, Piazza della Scienza 1, 20126 Milan, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas B.","family":"Rauchfuss","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, and Department of Biotechnology and Biosciences, University of Milano\u2014Bicocca, Piazza della Scienza 1, 20126 Milan, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Scott R.","family":"Wilson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, and Department of Biotechnology and Biosciences, University of Milano\u2014Bicocca, Piazza della Scienza 1, 20126 Milan, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Giuseppe","family":"Zampella","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, and Department of Biotechnology and Biosciences, University of Milano\u2014Bicocca, Piazza della Scienza 1, 20126 Milan, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2008,7,12]]},"reference":[{"key":"ref1\/cit1a","doi-asserted-by":"crossref","first-page":"1641","DOI":"10.1016\/j.ccr.2005.04.009","volume":"249","author":"Liu X.","year":"2005","journal-title":"Coord. Chem. Rev."},{"key":"ref1\/cit1b","doi-asserted-by":"crossref","first-page":"610","DOI":"10.1038\/nature03298","volume":"433","author":"Tard C.","year":"2005","journal-title":"Nature"},{"key":"ref2\/cit2a","doi-asserted-by":"crossref","first-page":"4304","DOI":"10.1021\/cr0501947","volume":"107","author":"De Lacey A. L.","year":"2007","journal-title":"Chem. Rev."},{"key":"ref2\/cit2b","doi-asserted-by":"crossref","first-page":"4273","DOI":"10.1021\/cr050195z","volume":"107","author":"Fontecilla-Camps J. C.","year":"2007","journal-title":"Chem. Rev."},{"key":"ref3\/cit3a","doi-asserted-by":"crossref","first-page":"4331","DOI":"10.1021\/cr050186q","volume":"107","author":"Lubitz W.","year":"2007","journal-title":"Chem. Rev."},{"key":"ref3\/cit3b","doi-asserted-by":"crossref","first-page":"4206","DOI":"10.1021\/cr050196r","volume":"107","author":"Vignais P. M.","year":"2007","journal-title":"Chem. Rev."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"7008","DOI":"10.1021\/ja071851a","volume":"129","author":"Liu T.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"6152","DOI":"10.1002\/anie.200702224","volume":"46","author":"Justice A. K.","year":"2007","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"2019","DOI":"10.1039\/B700754J","author":"Justice A. K.","year":"2007","journal-title":"Chem. Commun."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"1752","DOI":"10.1016\/j.jinorgbio.2007.06.037","volume":"101","author":"Thomas C. M.","year":"2007","journal-title":"J. Inorg. Biochem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"5293","DOI":"10.1021\/ja7113008","volume":"130","author":"Justice A. K.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref9\/cit9a","doi-asserted-by":"crossref","first-page":"9736","DOI":"10.1021\/ja9924187","volume":"121","author":"Schmidt M.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref9\/cit9b","doi-asserted-by":"crossref","first-page":"3178","DOI":"10.1002\/(SICI)1521-3773(19991102)38:21<3178::AID-ANIE3178>3.0.CO;2-4","volume":"38","author":"Lyon E. J.","year":"1999","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref9\/cit9c","doi-asserted-by":"crossref","first-page":"2285","DOI":"10.1039\/a906391i","author":"Le Cloirec A.","year":"1999","journal-title":"Chem Commun."},{"key":"ref10\/cit10a","doi-asserted-by":"crossref","first-page":"9710","DOI":"10.1021\/ja0167046","volume":"123","author":"Zhao X.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ref10\/cit10b","doi-asserted-by":"crossref","first-page":"700","DOI":"10.1039\/b111613b","author":"Razavet M.","year":"2002","journal-title":"Chem. Commun."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"11010","DOI":"10.1021\/ja051584d","volume":"127","author":"Boyke C. A.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1655","DOI":"10.1021\/ic0618706","volume":"46","author":"Justice A. K.","year":"2007","journal-title":"Inorg. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"877","DOI":"10.1021\/cr940053x","volume":"96","author":"Connelly N. G.","year":"1996","journal-title":"Chem. Rev."},{"key":"ref14\/cit14","unstructured":"Olsen, M. T., Justice, A. K., Rauchfuss, T. B., and Wilson, S. R.,in preparation."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"15151","DOI":"10.1021\/ja049050k","volume":"126","author":"Boyke C. A.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref16\/cit16a","doi-asserted-by":"crossref","first-page":"9834","DOI":"10.1021\/ja00026a019","volume":"113","author":"MacNeil J. H.","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"ref16\/cit16b","doi-asserted-by":"crossref","first-page":"579","DOI":"10.1039\/dt9800000579","author":"Baker P. K.","year":"1980","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"6908","DOI":"10.1073\/pnas.0610747104","volume":"104","author":"Brookhart M.","year":"2007","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref18\/cit18","unstructured":"To probe the possibility that the spin could reside on the non-rotated site, we have carried out time-dependent DFT calculations on [Fe2(S2CnH2n)(CO)3(PH3)3]+, evaluating the possible presence of low-lying excited states in which the unpaired electron is not localized on the Fe atom featuring vacant apical coordination site. We found that the lowest-energy excited state is about 23 kcal\/mol higher in energy than the ground state. More importantly, in the excited state the spin density distribution was largely unaffected."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"9322","DOI":"10.1021\/ic050946f","volume":"44","author":"Fiedler A. T.","year":"2005","journal-title":"Inorg. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"11447","DOI":"10.1021\/ja072592s","volume":"129","author":"Silakov A.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1021\/cr60307a002","volume":"77","author":"Tolman C. A.","year":"1977","journal-title":"Chem. Rev."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"11447","DOI":"10.1021\/ja072592s","volume":"129","author":"Silakov A.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref23\/cit23a","doi-asserted-by":"crossref","first-page":"5049","DOI":"10.1021\/om990790p","volume":"19","author":"Jiang F.","year":"2000","journal-title":"Organometallics"},{"key":"ref23\/cit23b","doi-asserted-by":"crossref","first-page":"1327","DOI":"10.1139\/v99-131","volume":"77","author":"Jiang F.","year":"1999","journal-title":"Can. J. Chem."},{"key":"ref24\/cit24a","doi-asserted-by":"crossref","first-page":"2341","DOI":"10.1039\/DT9730002341","author":"de Beer J. A.","year":"1973","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"ref24\/cit24b","first-page":"261","volume":"21","author":"Vergamini P. J.","year":"1976","journal-title":"Prog. Inorg. Chem."},{"key":"ref24\/cit24c","doi-asserted-by":"crossref","first-page":"2371","DOI":"10.1039\/a902793i","author":"Madec P.","year":"1999","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"4133","DOI":"10.1021\/ja953603x","volume":"118","author":"Delville-Desbois M.-H.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref26\/cit26a","doi-asserted-by":"crossref","first-page":"4533","DOI":"10.1021\/ja711187e","volume":"130","author":"Pandey A. S.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref26\/cit26b","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1016\/S0968-0004(99)01536-4","volume":"25","author":"Nicolet Y.","year":"2000","journal-title":"Trends Biochem. Sci."},{"key":"ref27\/cit27a","doi-asserted-by":"crossref","first-page":"4524","DOI":"10.1063\/1.450025","volume":"84","author":"Becke A. D.","year":"1986","journal-title":"J. Chem. Phys."},{"key":"ref27\/cit27b","first-page":"8882","volume":"33","author":"Perdew J. P.","year":"1986","journal-title":"Phys. Rev."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"5829","DOI":"10.1063\/1.467146","volume":"100","author":"Schaefer A.","year":"1994","journal-title":"J. Chem. Phys."}],"container-title":["Inorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ic8007552","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,6]],"date-time":"2023-03-06T15:06:17Z","timestamp":1678115177000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ic8007552"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,7,12]]},"references-count":40,"journal-issue":{"issue":"16","published-print":{"date-parts":[[2008,8,1]]}},"alternative-id":["10.1021\/ic8007552"],"URL":"https:\/\/doi.org\/10.1021\/ic8007552","relation":{},"ISSN":["0020-1669","1520-510X"],"issn-type":[{"value":"0020-1669","type":"print"},{"value":"1520-510X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,7,12]]}}}