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Article: Why does disubstituted hexamolybdate with arylimido prefer to form an orthogonal derivative? Analysis of stability, bonding character, and electronic properties on molybdate derivatives by Density Functional Theory (DFT) study

TitleWhy does disubstituted hexamolybdate with arylimido prefer to form an orthogonal derivative? Analysis of stability, bonding character, and electronic properties on molybdate derivatives by Density Functional Theory (DFT) study
Authors
Issue Date2004
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfk
Citation
Journal Of Physical Chemistry B, 2004, v. 108 n. 45, p. 17337-17343 How to Cite?
AbstractThe bonding character of arylimido molybdate derivatives has been investigated, using density functional theory (DFT). The natural bond orbital analysis reveals that the Mo≡N triple bond in the arylimido molybdate derivatives is comprised of a σ-bond and two π-bonds. The energy analysis of 2,6-dimethylaniline disubstituted molybdate derivatives [Mo 6O17R2]2- (where R = 2,6-dimethylaniline group) has been performed. The results show that orthogonal [Mo6O17R2]2- is more stable than diagonal [Mo6O17R2]2-. The bonding capability of the Mo6O17R fragment with arylimido group R is strong for orthogonal [Mo6O17R2] 2-. 2,6-Dimethylaniline disubstituted hexamolybdate derivative prefers to form an orthogonal derivative. The analysis of geometrical and electronic properties provides further support. The arylimido effectively modifies the occupied molecular orbitals and extends its organic π-electrons to the polyoxometalate skeleton. The major contributors to the highest occupied molecular orbital (HOMO) are p orbitals centered on the C atoms and N atoms, and dyz orbitals centered on Mo atoms linked with the N atom of the organoimido group. The present investigation provides important insight into polyanion-organoimido interactions.
Persistent Identifierhttp://hdl.handle.net/10722/69320
ISSN
2015 Impact Factor: 3.187
2015 SCImago Journal Rankings: 1.414
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorYan, LKen_HK
dc.contributor.authorSu, ZMen_HK
dc.contributor.authorGuan, Wen_HK
dc.contributor.authorZhang, Men_HK
dc.contributor.authorChen, GHen_HK
dc.contributor.authorXu, Len_HK
dc.contributor.authorWang, EBen_HK
dc.date.accessioned2010-09-06T06:12:34Z-
dc.date.available2010-09-06T06:12:34Z-
dc.date.issued2004en_HK
dc.identifier.citationJournal Of Physical Chemistry B, 2004, v. 108 n. 45, p. 17337-17343en_HK
dc.identifier.issn1520-6106en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69320-
dc.description.abstractThe bonding character of arylimido molybdate derivatives has been investigated, using density functional theory (DFT). The natural bond orbital analysis reveals that the Mo≡N triple bond in the arylimido molybdate derivatives is comprised of a σ-bond and two π-bonds. The energy analysis of 2,6-dimethylaniline disubstituted molybdate derivatives [Mo 6O17R2]2- (where R = 2,6-dimethylaniline group) has been performed. The results show that orthogonal [Mo6O17R2]2- is more stable than diagonal [Mo6O17R2]2-. The bonding capability of the Mo6O17R fragment with arylimido group R is strong for orthogonal [Mo6O17R2] 2-. 2,6-Dimethylaniline disubstituted hexamolybdate derivative prefers to form an orthogonal derivative. The analysis of geometrical and electronic properties provides further support. The arylimido effectively modifies the occupied molecular orbitals and extends its organic π-electrons to the polyoxometalate skeleton. The major contributors to the highest occupied molecular orbital (HOMO) are p orbitals centered on the C atoms and N atoms, and dyz orbitals centered on Mo atoms linked with the N atom of the organoimido group. The present investigation provides important insight into polyanion-organoimido interactions.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfken_HK
dc.relation.ispartofJournal of Physical Chemistry Ben_HK
dc.titleWhy does disubstituted hexamolybdate with arylimido prefer to form an orthogonal derivative? Analysis of stability, bonding character, and electronic properties on molybdate derivatives by Density Functional Theory (DFT) studyen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1520-6106&volume=108&issue=45&spage=17337&epage=17343&date=2004&atitle=Why+does+disubstituted+hexamolybdate+with+arylimido+prefer+to+form+an+orthogonal+derivative?+Analysis+of+stability,+bonding+character,+and+electronic+properties+on+molybdate+derivatives+by+density+functional+theory+(DFT)+studyen_HK
dc.identifier.emailChen, GH:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, GH=rp00671en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp0478256en_HK
dc.identifier.scopuseid_2-s2.0-9244232834en_HK
dc.identifier.hkuros98391en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-9244232834&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume108en_HK
dc.identifier.issue45en_HK
dc.identifier.spage17337en_HK
dc.identifier.epage17343en_HK
dc.identifier.isiWOS:000224993900013-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridYan, LK=7402670602en_HK
dc.identifier.scopusauthoridSu, ZM=7402248791en_HK
dc.identifier.scopusauthoridGuan, W=7102604658en_HK
dc.identifier.scopusauthoridZhang, M=36043218200en_HK
dc.identifier.scopusauthoridChen, GH=35253368600en_HK
dc.identifier.scopusauthoridXu, L=18039127700en_HK
dc.identifier.scopusauthoridWang, EB=36014864700en_HK

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