서지주요정보
청색 발광을 위한 살렌 리간드 함유 알루미늄 화합물에 관한 양자화학적 연구 = Quantum chemical analysis of Salen-based aluminum complexes for the blue luminescent materials
서명 / 저자 청색 발광을 위한 살렌 리간드 함유 알루미늄 화합물에 관한 양자화학적 연구 = Quantum chemical analysis of Salen-based aluminum complexes for the blue luminescent materials / Hyo-Seok Kim.
발행사항 [대전 : 한국과학기술원, 2005].
Online Access 원문보기 원문인쇄

소장정보

등록번호

8015966

소장위치/청구기호

학술문화관(문화관) 보존서고

MCH 05013

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리뷰정보

초록정보

Salen-based aluminum complexes have been synthesized recently and proposed as new blue luminescent materials. The first singlet excited-states $S_1$ have been studied by configuration interaction singles (CIS) and time-dependent density functional theory (TD-DFT) using a hybrid functional. The electronic excitation and the structural relaxation in the excited-state for salen-based aluminum complexes have been interpreted in terms of the nodal characteristics of the HOMO, $HOMO_{-1}$, LUMO and $LUMO_{+1}$. The structural shift is predominantly localized on the β ring. Because of bulky t-Bu groups, the S1 geometries of Salen(3,5-t-Bu)AlX [X=OPhPh, OPh and OPh(p-OMe)], A complexes, and Salen(5-t-Bu)AlX [X = OPhPh], B complex, were derived from the $S_1$ geometries of SalenAlX [X=OPhPh, OPh and OPh(p-OMe)], C complexes. At the time-dependent density functional theory using a hybrid functional B3LYP (TD-B3LYP) level of theory, the calculated Stokes shifts are in good agreement with the experimental values. The tendencies of the absorption and emission wavelenths have been interpreted in terms of the molecular orbital shapes and energies. For more reliable interpretations, the $S_1$ geometries of A and B complexes by CIS method is needed. The reason for blue-shift in salen-based aluminum complexes were interpreted from theoretical results.

서지기타정보

서지기타정보
청구기호 {MCH 05013
형태사항 viii, 47 p. : 삽화 ; 26 cm
언어 영어
일반주기 저자명의 한글표기 : 김효석
지도교수의 영문표기 : Yoon-Sup Lee
지도교수의 한글표기 : 이윤섭
학위논문 학위논문(석사) - 한국과학기술원 : 화학과,
서지주기 참고문헌 : p. 39-42
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