초록문의 abstract@kcsnet.or.kr

결제문의 member@kcsnet.or.kr

현재 가능한 작업은 아래와 같습니다.
  • 05월 20일 18시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제125회 대한화학회 학술발표회 및 총회 Prediction Model for Redox Properties of Organic Photoredox Catalysts

2020년 5월 20일 16시 16분 14초
PHYS.P-335 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
온라인 PDF 제출
Physical Chemistry
저자 및
Jiyoon Choi, Hyungjun Kim*
Department of Chemistry, Incheon National University, Korea
Organic synthesis employing photoredox catalysts could accelerate chemical reactions and even enable new chemical reactions by using light to promote electrons. In the early days, the feasibility of transition metal complexes as photoredox catalysts was examined and various metal-based photoredox catalysts were reported. But, due to environmental and cost issues, organic photoredox catalysts are currently being actively studied as alternatives to transition metal photoredox catalysts. In order to develop a new photoredox catalysts, it is important to grasp the oxidation-reduction properties of the photoredox catalysts in the ground state and the excited state. However, it is still unclear how to accurately implement the excited redox potential in a quantum chemistry simulation. Therefore, research to achieve highly accurate prediction for the redox properties of photoredox catalyst is of great importance. In this study, we proposed the prediction model based on spin flip density functional theory (SF-DFT) to obtain reliable molecular structure of four dihydroquinoxalino[2,3-b]quinoxaline derivatives as well as the excited redox potential which has not been studied in detail previously. This is expected to help greatly the development of new photocatalysts in the future.