File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: A Theoretical Study of Divalent Lanthanide (Sm and Yb) Complexes with a Triazacyclononane-Functionalized Tetramethylcyclopentadienyl Ligand

TitleA Theoretical Study of Divalent Lanthanide (Sm and Yb) Complexes with a Triazacyclononane-Functionalized Tetramethylcyclopentadienyl Ligand
Authors
Issue Date2004
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/organometallics
Citation
Organometallics, 2004, v. 23 n. 8, p. 1953-1960 How to Cite?
AbstractA density functional theory (DFT) study of the divalent lanthanide complexes [C5Me4-SiMe2(iPr 2-tacn)]LnI (Ln = Sm, Yb; tacn = 1,4-diisopropyl-1,4,7- triazacyclononane) is presented. A methodological study was done with various density functionals that employ large-core ECPs for the lanthanide atoms. The DFT results were compared with recent experimental X-ray structures for the compounds investigated here. The B3PW91 functional was found to give the best description of the complexes at an affordable level of computational effort. The geometry of the [C5Me4SiMe2( iPr2-tacn)]LnI complexes was found to be a distorted trigonal bipyramidal and the essential structural features are correctly reproduced from the DFT calculations. Further model studies show that the computations can be simplified by replacing the methyl groups (which do not interact with the lanthanide center directly) with hydrogen atoms to still provide reasonable predictions for the structure of the complex.
Persistent Identifierhttp://hdl.handle.net/10722/69779
ISSN
2015 Impact Factor: 4.186
2015 SCImago Journal Rankings: 2.043
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Den_HK
dc.contributor.authorZhao, Cen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:16:46Z-
dc.date.available2010-09-06T06:16:46Z-
dc.date.issued2004en_HK
dc.identifier.citationOrganometallics, 2004, v. 23 n. 8, p. 1953-1960en_HK
dc.identifier.issn0276-7333en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69779-
dc.description.abstractA density functional theory (DFT) study of the divalent lanthanide complexes [C5Me4-SiMe2(iPr 2-tacn)]LnI (Ln = Sm, Yb; tacn = 1,4-diisopropyl-1,4,7- triazacyclononane) is presented. A methodological study was done with various density functionals that employ large-core ECPs for the lanthanide atoms. The DFT results were compared with recent experimental X-ray structures for the compounds investigated here. The B3PW91 functional was found to give the best description of the complexes at an affordable level of computational effort. The geometry of the [C5Me4SiMe2( iPr2-tacn)]LnI complexes was found to be a distorted trigonal bipyramidal and the essential structural features are correctly reproduced from the DFT calculations. Further model studies show that the computations can be simplified by replacing the methyl groups (which do not interact with the lanthanide center directly) with hydrogen atoms to still provide reasonable predictions for the structure of the complex.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/organometallicsen_HK
dc.relation.ispartofOrganometallicsen_HK
dc.titleA Theoretical Study of Divalent Lanthanide (Sm and Yb) Complexes with a Triazacyclononane-Functionalized Tetramethylcyclopentadienyl Liganden_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0276-7333&volume=23&spage=1953&epage=1960&date=2004&atitle=A+theoretical+study+of+divalent+lanthanide+(Sm+and+Yb)+complexes+with+a+triazacyclononane-functionalized+tetramethylcyclopentadienyl+ligand++en_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/om034243men_HK
dc.identifier.scopuseid_2-s2.0-2342437052en_HK
dc.identifier.hkuros92364en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-2342437052&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume23en_HK
dc.identifier.issue8en_HK
dc.identifier.spage1953en_HK
dc.identifier.epage1960en_HK
dc.identifier.isiWOS:000220725500039-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridWang, D=7407071795en_HK
dc.identifier.scopusauthoridZhao, C=7403563836en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats