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공공누리This item is licensed Korea Open Government License

dc.contributor.author
KyoungChulKo
dc.contributor.author
이진용
dc.date.accessioned
2019-08-28T07:41:09Z
dc.date.available
2019-08-28T07:41:09Z
dc.date.issued
2012-06-28
dc.identifier.issn
1089-5639
dc.identifier.uri
https://repository.kisti.re.kr/handle/10580/14045
dc.identifier.uri
http://www.ndsl.kr/ndsl/search/detail/article/articleSearchResultDetail.do?cn=NART63440973
dc.description.abstract
Theintramolecularmagneticcouplingconstant
(J)valuesofdiradicalsystemslinkedwithtwomonoradicals
throughacoupler(para-substitutedphenylacetylene(Model
I),meta-substitutedphenylacetylene(ModelII),ethylene
(ModelIII))wereinvestigatedbyunrestricteddensity
functionaltheorycalculations.Wedividedeightmonoradicals
intoα-groupandβ-groupaccordingtoMullikenspindensity
valuesoftheconnectedatoms.Theoveralltrendsinthe
strengthofmagneticinteractionsofdiradicalswerefoundto
beidenticalinthreedifferentmodelsystems.Thediradicals
withpara-substitutedphenylacetylenecouplerresultedin
almosttwicestrongerintramolecularmagneticcoupling
interactionsofthecorrespondingdiradicalsascomparedtothemeta-substitutedonewithoppositemagnetism.NNEthylene-
PO(nitronylnitroxideradicalcoupledtophenoxylradicalviaethylenecoupler)wascalculatedtohavethestrongest
magneticcouplingconstantwithferromagnetism,andtobeevenstronger(morethantwice)thanNN-ethylene-NN(nitronyl
nitroxidediradicalwithethylenecoupler),whichwasreportedtohavestrongantiferromagneticinteractionsinaprevious
experiment.Itwasfoundthatthespindensityvaluesoftheconnectedatomsarecloselyrelatedtothedeterminationofmagnetic
interactionsandJvalues.Thespinstatesofthegroundstateindiradicalsystemswereexplainedbymeansofthespinalternation
rule.
dc.language
eng
dc.relation.ispartofseries
Thejournalofphysicalchemistry.A,Molecules,spectroscopy,kinetics,environment&generaltheory
dc.title
Systematic Approach To Design Organic Magnetic Molecules: Strongly Coupled Diradicals with Ethylene Coupler
dc.citation.number
25
dc.citation.startPage
6837
dc.citation.volume
116
dc.subject.keyword
OrganicMagneticMolecules
dc.subject.keyword
Diradicals
dc.subject.keyword
EthyleneCoupler
Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
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