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공공누리This item is licensed Korea Open Government License

Title
Systematic Approach To Design Organic Magnetic Molecules: Strongly Coupled Diradicals with Ethylene Coupler
Author(s)
KyoungChulKo이진용
Publication Year
2012-06-28
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.
Keyword
OrganicMagneticMolecules; Diradicals; EthyleneCoupler
Journal Title
Thejournalofphysicalchemistry.A,Molecules,spectroscopy,kinetics,environment&generaltheory
Citation Volume
116
ISSN
1089-5639
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/14045
http://www.ndsl.kr/ndsl/search/detail/article/articleSearchResultDetail.do?cn=NART63440973
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