Synthesis of α-oximinoketones, Precursor of CO2 Reduction Macrocyclic Coenzyme F430 Model Complexes

Title
Synthesis of α-oximinoketones, Precursor of CO2 Reduction Macrocyclic Coenzyme F430 Model Complexes
Author
원호식
Keywords
Coenzyme F430; Ab initio; NMR; CO2 reduction
Issue Date
2017-12
Publisher
한국자기공명학회
Citation
Journal of the Korean Magnetic Resonance Society, v. 21, No. 4, Page. 139-144
Abstract
Ni(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.
URI
https://www.kci.go.kr/kciportal/ci/sereArticleSearch/ciSereArtiView.kci?sereArticleSearchBean.artiId=ART002291516http://repository.hanyang.ac.kr/handle/20.500.11754/103830
ISSN
1226-6531
Appears in Collections:
COLLEGE OF SCIENCE AND CONVERGENCE TECHNOLOGY[E](과학기술융합대학) > CHEMICAL AND MOLECULAR ENGINEERING(화학분자공학과) > Articles
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