DC Field | Value | Language |
---|---|---|
dc.contributor.author | Baik, Mu-Hyun | ko |
dc.contributor.author | Friesner, RA | ko |
dc.contributor.author | Parkin, G | ko |
dc.date.accessioned | 2016-04-12T07:45:41Z | - |
dc.date.available | 2016-04-12T07:45:41Z | - |
dc.date.created | 2015-09-11 | - |
dc.date.created | 2015-09-11 | - |
dc.date.issued | 2004-11 | - |
dc.identifier.citation | POLYHEDRON, v.23, no.17, pp.2879 - 2900 | - |
dc.identifier.issn | 0277-5387 | - |
dc.identifier.uri | http://hdl.handle.net/10203/203353 | - |
dc.description.abstract | DFT 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.language | English | - |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
dc.subject | MOLECULAR-ORBITAL CALCULATIONS | - |
dc.subject | EFFECTIVE CORE POTENTIALS | - |
dc.subject | MOLYBDENUM TRIPLE BOND | - |
dc.subject | REGULAR 2-COMPONENT HAMILTONIANS | - |
dc.subject | NEUTRON-DIFFRACTION ANALYSIS | - |
dc.subject | OSMIUM IMIDO COMPLEXES | - |
dc.subject | X-RAY STRUCTURE | - |
dc.subject | CRYSTAL-STRUCTURE | - |
dc.subject | HYDROGEN BRIDGE | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.title | Theoretical investigation of the metal-metal interaction in dimolybdenum complexes with bridging hydride and methyl ligands | - |
dc.type | Article | - |
dc.identifier.wosid | 000225603100031 | - |
dc.identifier.scopusid | 2-s2.0-8644235707 | - |
dc.type.rims | ART | - |
dc.citation.volume | 23 | - |
dc.citation.issue | 17 | - |
dc.citation.beginningpage | 2879 | - |
dc.citation.endingpage | 2900 | - |
dc.citation.publicationname | POLYHEDRON | - |
dc.identifier.doi | 10.1016/j.poly.2004.08.004 | - |
dc.contributor.localauthor | Baik, Mu-Hyun | - |
dc.contributor.nonIdAuthor | Friesner, RA | - |
dc.contributor.nonIdAuthor | Parkin, G | - |
dc.type.journalArticle | Review | - |
dc.subject.keywordPlus | MOLECULAR-ORBITAL CALCULATIONS | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | MOLYBDENUM TRIPLE BOND | - |
dc.subject.keywordPlus | REGULAR 2-COMPONENT HAMILTONIANS | - |
dc.subject.keywordPlus | NEUTRON-DIFFRACTION ANALYSIS | - |
dc.subject.keywordPlus | OSMIUM IMIDO COMPLEXES | - |
dc.subject.keywordPlus | X-RAY STRUCTURE | - |
dc.subject.keywordPlus | CRYSTAL-STRUCTURE | - |
dc.subject.keywordPlus | HYDROGEN BRIDGE | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
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