Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/68397
DC FieldValueLanguage
dc.contributor.authorHong, F.E.en_US
dc.contributor.authorChang, Y.C.en_US
dc.date2004zh_TW
dc.date.accessioned2014-06-11T05:56:45Z-
dc.date.available2014-06-11T05:56:45Z-
dc.identifier.issn0009-2673zh_TW
dc.identifier.urihttp://hdl.handle.net/11455/68397-
dc.description.abstractComputational methods employing the Kohn-Sham description of density functional theory with the hybrid B3LYP-DFT means were used to investigate the nature of the metal-metal interactions of [(Mo(eta(5)-Cp)(CO)(2))(2)(mu-H)- (mu-PMe2)] 1 and its deprotonated form, [{Mo(eta(5)-Cp)(CO)(2)}(2)(mu-PMe2)](-) 4 as well as a dimeric compound, [(Mo(eta(5)-Cp)(CO)(3)}(2)] 3. Both the Boys localization procedures as well as NBO analysis were performed to probe the character of the localized orbitals for all the three compounds. Consequently, a direct molybdenum-molybdenum bond was found in compound 3 and 4. However, there is neither a direct metal-metal bond found in 1 at its singlet ground state nor any unpaired electron around each metal center.en_US
dc.language.isoen_USzh_TW
dc.relationBulletin of the Chemical Society of Japanen_US
dc.relation.ispartofseriesBulletin of the Chemical Society of Japan, Volume 77, Issue 1, Page(s) 115-121.en_US
dc.relation.urihttp://dx.doi.org/10.1246/bcsj.77.115en_US
dc.subjectmolecular-orbital calculationsen_US
dc.subjectdimolybdenum complexesen_US
dc.subjectbinuclearen_US
dc.subjectcarbonylsen_US
dc.subjectbridging phosphidoen_US
dc.subjectcrystal-structureen_US
dc.subjecthydrogen bridgesen_US
dc.subjectab-initioen_US
dc.subjectmolybdenumen_US
dc.subjectphosphorusen_US
dc.subjectchemistryen_US
dc.titleDensity functional studies of {Mo(eta(5)-Cp)(CO)(2)}(2)(mu-H)(mu-PMe2) , {Mo(eta(5)-Cp)(CO)(2)}(2)(mu-PMe2) (-) and {Mo(eta(5)-Cp)(CO)(3)}(2) : Do the metal-metal bonds exist?en_US
dc.typeJournal Articlezh_TW
dc.identifier.doi10.1246/bcsj.77.115zh_TW
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextno fulltext-
item.cerifentitytypePublications-
item.grantfulltextnone-
item.languageiso639-1en_US-
item.openairetypeJournal Article-
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