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dc.contributor.author원호식-
dc.date.accessioned2019-05-10T05:45:03Z-
dc.date.available2019-05-10T05:45:03Z-
dc.date.issued2017-12-
dc.identifier.citationJournal of the Korean Magnetic Resonance Society, v. 21, No. 4, Page. 139-144en_US
dc.identifier.issn1226-6531-
dc.identifier.urihttps://www.kci.go.kr/kciportal/ci/sereArticleSearch/ciSereArtiView.kci?sereArticleSearchBean.artiId=ART002291516-
dc.identifier.urihttps://repository.hanyang.ac.kr/handle/20.500.11754/103830-
dc.description.abstractNi(II) containing coenzyme F430 catalyzes the reduction of CO2 in methanogen. Macrocyclic Ni(II) complexes with N,O shiff bases have been received a great attention since metal ions play an important role in the catalysis of reduction. The reducing power of metal complexes are supposed to be dependent on oxidoreduction state of metal ion and structural properties of macrocyclic ring moiety that can enhance electrochemical properties in catalytic process. Six different α-oximinoketone compounds, precursor of macrocyclic ligands used in CO2 reduction coenzyme F430 model complexes, were synthesized with yields over 90% and characterized by NMR. The molecular geometries of -oximinoketone analogues were fully optimized at Beck’s-three-parameter hybrid (B3LYP) method in density functional theory (DFT) method with 6-31+G* basis set using the ab initio program. In order to understand molecular planarity and substitutional effects that may enhance reducing power of metal ion are studied by computing the structure-dependent 13C-NMR chemical shift and comparing with experimental results.en_US
dc.language.isoen_USen_US
dc.publisher한국자기공명학회en_US
dc.subjectCoenzyme F430en_US
dc.subjectAb initioen_US
dc.subjectNMRen_US
dc.subjectCO2 reductionen_US
dc.titleSynthesis of α-oximinoketones, Precursor of CO2 Reduction Macrocyclic Coenzyme F430 Model Complexesen_US
dc.typeArticleen_US
dc.relation.no4-
dc.relation.volume21-
dc.relation.page139-144-
dc.relation.journalJournal of the Korean Magnetic Resonance Society-
dc.contributor.googleauthor김길훈-
dc.contributor.googleauthor원호식-
dc.relation.code2017018967-
dc.sector.campusE-
dc.sector.daehakCOLLEGE OF SCIENCE AND CONVERGENCE TECHNOLOGY[E]-
dc.sector.departmentDEPARTMENT OF CHEMICAL AND MOLECULAR ENGINEERING-
dc.identifier.pidhswon-


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