Synthesis of alpha-oximinoketones, Precursor of CO2 Reduction Macrocyclic Coenzyme F430 Model Complexes
- Title
- Synthesis of alpha-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 alpha-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 alpha-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 C-13-NMR chemical shift and comparing with experimental results.
- URI
- http://koreascience.or.kr/article/JAKO201706749669919.pagehttps://repository.hanyang.ac.kr/handle/20.500.11754/184129
- ISSN
- 1226-6531
- DOI
- 10.6564/JKMRS.2017.21.4.139
- Appears in Collections:
- COLLEGE OF SCIENCE AND CONVERGENCE TECHNOLOGY[E](과학기술융합대학) > CHEMICAL AND MOLECULAR ENGINEERING(화학분자공학과) > Articles
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