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  • 09월 10일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Fluorescence calculation of exciplex state of magnetic field effect (MFE) peptoid using density functional theory

2019년 9월 9일 16시 35분 30초
PHYS.P-235 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 17일 (목요일) 11:00~12:30
Physical Chemistry
저자 및
Dae-Hwan Ahn, Dongkyum Kim1, Hohjai Lee2,*, Jong-Won Song*
Chemistry Education, Daegu University, Korea
1Department of Chemistry, Gwangju Institute of Science and Technology, Korea
2Chemistry, Gwangju Institute of Science and Technology, Korea

To understand the photophysical properties for the experimental fluorescence (FL) spectrum of magnetic field effect (MFE) peptoid structure with phenanthrene (Phen) and dimethylaniline (DMA), we investigated the vibrationally resolved FL spectrum of that obtained using time-dependent density functional theory (TD-DFT) and Franck-Condon and Herzberg-Teller (FCHT) calculation which were carried out using B3LYP-D3BJ/6-31G(d,p) level of theory. MFE peptoid structures were named the control, i+2, and i+3 according to the location of Phen and DMA. We found that the first excited state (S1) structures of i+2 and i+3 are the exciplex state which is an excited transient complex composed of electron-donor Phen and electron-acceptor DMA, which generated the new green FL spectrum at 500~600nm by charge transfer between Phen and DMA. Whereas, the calculated the FL spectrum of control with Phen only showed locally excited emission at 350~450nm by Phen. Therefore, MFE peptoid structure with exciplex state can produce a new emission band in a longer wavelength region than that of the locally-excited emission.