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The green, diamagnetic oxomolybdenum(<jats:sc>IV<\/jats:sc>) complexes possess local <jats:italic>C<\/jats:italic><jats:sub>1<\/jats:sub> symmetry (by NMR spectroscopy) and exhibit IR bands assigned to \u03bd(Mo\uf8feO) (approximately 950 cm<jats:sup>\u22121<\/jats:sup>) and \u03bd(P\uf8feO) (1140\u20131083 cm<jats:sup>\u22121<\/jats:sup>) vibrations. The X\u2010ray crystal structures of [Tp<jats:sup><jats:italic>i<\/jats:italic>Pr<\/jats:sup>MoOX(OPEt<jats:sub>3<\/jats:sub>)] (X=OC<jats:sub>6<\/jats:sub>H<jats:sub>4<\/jats:sub>\u20102\u2010<jats:italic>s<\/jats:italic>Bu, S<jats:italic>n<\/jats:italic>Bu), [Tp<jats:sup><jats:italic>i<\/jats:italic>Pr<\/jats:sup>MoO(OPh)(OPMePh<jats:sub>2<\/jats:sub>)], and [Tp<jats:sup><jats:italic>i<\/jats:italic>Pr<\/jats:sup>MoOCl(OPPh<jats:sub>3<\/jats:sub>)] have been determined. The monomeric complexes exhibit distorted octahedral geometries, with coordination spheres composed of tridentate <jats:italic>fac\u2010<\/jats:italic>Tp<jats:sup><jats:italic>i<\/jats:italic>Pr<\/jats:sup> and mutually <jats:italic>cis<\/jats:italic> monodentate terminal oxo, phosphoryl (phosphine oxide), and monoanionic X ligands. The electronic structures and stabilities of the complexes have been probed by computational methods, with the three\u2010dimensional energy surfaces confirming the existence of a low\u2010energy steric pocket that restricts the conformational freedom of the phosphoryl ligand and inhibits complete oxygen atom transfer. The reactivity of the complexes is also briefly described.<\/jats:p>","DOI":"10.1002\/chem.200401101","type":"journal-article","created":{"date-parts":[[2005,3,22]],"date-time":"2005-03-22T11:47:26Z","timestamp":1111492046000},"page":"3255-3267","source":"Crossref","is-referenced-by-count":56,"title":["Oxygen Atom Transfer in Models for Molybdenum Enzymes: Isolation and Structural, Spectroscopic, and Computational Studies of Intermediates in Oxygen Atom Transfer from Molybdenum(<scp>VI<\/scp>) to Phosphorus(<scp>III<\/scp>)"],"prefix":"10.1002","volume":"11","author":[{"given":"Andrew J.","family":"Millar","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Christian J.","family":"Doonan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Paul D.","family":"Smith","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Victor N.","family":"Nemykin","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Partha","family":"Basu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Charles G.","family":"Young","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2005,5,17]]},"reference":[{"key":"e_1_2_6_1_2","unstructured":"\u00a0"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr950061t"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1201\/9780203908457.ch6"},{"key":"e_1_2_6_4_2","volume-title":"Molybdenum and Tungsten: Their Roles in Biological Processes","year":"2002"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1016\/B0-08-043748-6\/08168-8"},{"key":"e_1_2_6_6_2","unstructured":"\u00a0"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/9780470166239.ch1"},{"key":"e_1_2_6_8_2","first-page":"1375","volume-title":"Comprehensive Coordination Chemistry","author":"Stiefel E. 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