Theoretical investigation of the metal-metal interaction in dimolybdenum complexes with bridging hydride and methyl ligands

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dc.contributor.authorBaik, Mu-Hyunko
dc.contributor.authorFriesner, RAko
dc.contributor.authorParkin, Gko
dc.date.accessioned2016-04-12T07:45:41Z-
dc.date.available2016-04-12T07:45:41Z-
dc.date.created2015-09-11-
dc.date.created2015-09-11-
dc.date.issued2004-11-
dc.identifier.citationPOLYHEDRON, v.23, no.17, pp.2879 - 2900-
dc.identifier.issn0277-5387-
dc.identifier.urihttp://hdl.handle.net/10203/203353-
dc.description.abstractDFT calculations on dinuclear molybdenum complexes with bridging hydride and methyl ligands, namely [CpMo(mu-O2CH)](2)(mu-PH2)(mu-H) and [CP*MO(mu-O2CMe)](2)(mu-PMe2)(mu-Me), indicate that the bonding is best described in terms of. (i) a 2-center-2-electron Mo-Mo single bond and (ii) a 3-center-2-electron Mo-H-Mo or Mo-Me-Mo bond. The presence of a 2-center-2-electron Mo-Mo single bond is in accord with an electron counting procedure that views the bridging hydride and methyl ligands as mu-LX ligands; in contrast, an electron counting procedure which apportions half of the valence electron of the hydrogen atom or methyl radical to each metal dictates a Mo=Mo double bond, a result that is contrary to the theoretical calculations. Consideration of a variety of other bridging hydride complexes indicates that the mu-LX electron counting method provides the best general description of the bonding by clearly distinguishing between the number of 3-center-2-electron M-H-M interactions and direct 2-center-2-electron M-M interactions. (C) 2004 Elsevier Ltd. All rights reserved.-
dc.languageEnglish-
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD-
dc.subjectMOLECULAR-ORBITAL CALCULATIONS-
dc.subjectEFFECTIVE CORE POTENTIALS-
dc.subjectMOLYBDENUM TRIPLE BOND-
dc.subjectREGULAR 2-COMPONENT HAMILTONIANS-
dc.subjectNEUTRON-DIFFRACTION ANALYSIS-
dc.subjectOSMIUM IMIDO COMPLEXES-
dc.subjectX-RAY STRUCTURE-
dc.subjectCRYSTAL-STRUCTURE-
dc.subjectHYDROGEN BRIDGE-
dc.subjectELECTRONIC-STRUCTURE-
dc.titleTheoretical investigation of the metal-metal interaction in dimolybdenum complexes with bridging hydride and methyl ligands-
dc.typeArticle-
dc.identifier.wosid000225603100031-
dc.identifier.scopusid2-s2.0-8644235707-
dc.type.rimsART-
dc.citation.volume23-
dc.citation.issue17-
dc.citation.beginningpage2879-
dc.citation.endingpage2900-
dc.citation.publicationnamePOLYHEDRON-
dc.identifier.doi10.1016/j.poly.2004.08.004-
dc.contributor.localauthorBaik, Mu-Hyun-
dc.contributor.nonIdAuthorFriesner, RA-
dc.contributor.nonIdAuthorParkin, G-
dc.type.journalArticleReview-
dc.subject.keywordPlusMOLECULAR-ORBITAL CALCULATIONS-
dc.subject.keywordPlusEFFECTIVE CORE POTENTIALS-
dc.subject.keywordPlusMOLYBDENUM TRIPLE BOND-
dc.subject.keywordPlusREGULAR 2-COMPONENT HAMILTONIANS-
dc.subject.keywordPlusNEUTRON-DIFFRACTION ANALYSIS-
dc.subject.keywordPlusOSMIUM IMIDO COMPLEXES-
dc.subject.keywordPlusX-RAY STRUCTURE-
dc.subject.keywordPlusCRYSTAL-STRUCTURE-
dc.subject.keywordPlusHYDROGEN BRIDGE-
dc.subject.keywordPlusELECTRONIC-STRUCTURE-
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