| 학회 |
한국공업화학회 |
| 학술대회 |
2020년 가을 (10/28 ~ 10/30, 광주 김대중컨벤션센터(Kimdaejung Convention Center)) |
| 권호 |
24권 1호 |
| 발표분야 |
[정밀화학] 정밀화학 연구 동향 및 전망 |
| 제목 |
Computational studies of homogeneous photocatalytic transformations using Rh/Ir catalysts |
| 초록 |
Photocatalytic transformations can engender excited state intermediates that can undergo otherwise difficult organic reactions. Newly introduced photocatalysts activate substrates in well–defined manners as to attain excellent regio– and stereoselectivities. At the onset of the transformations, charge/energy transfer processes activate substrates to the excited electronic manifolds, but the mechanisms of the activation processes have not been elucidated in detail. We demonstrate the use of excited–state electronic structure methods to quantify the rate of energy transfer processes in the Rh– and Ir photocatalysts that activate [2+2] cycloadditions. We demonstrated that the differences in rates of excited–state energy transfer reactions explain the observed diastereoselectivities of the photocatalytic conversions. The computational results show promise that one can design novel photocatalytic transformation based on the computational and theoretical understandings. |
| 저자 |
박지용 |
| 소속 |
기초과학(연) |
| 키워드 |
photocatalysis; Dexter energy transfer; excited-state
|
| E-Mail |
|
