청색 발광을 위한 살렌 리간드 함유 알루미늄 화합물에 관한 양자화학적 연구 = Quantum chemical analysis of Salen-based aluminum complexes for the blue luminescent materials

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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.
Advisors
Lee, Yoon-Supresearcher이윤섭researcher
Description
한국과학기술원 : 화학과,
Publisher
한국과학기술원
Issue Date
2005
Identifier
243589/325007  / 020033195
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 2005.2, [ viii, 47 p. ]

Keywords

유기발광다이오드; 살렌 리간드 함유 알루미늄 화합물; 단일배치혼합; 시간의존적 범밀도함수; 순이론적 방법; 청색 발광 물질; the flow analysis of 100W-stack; blue luminescene materialrconocene Catalysts distribution; OLED; salen-based aluminum complexes; CIS; TD-DFT; ab initio

URI
http://hdl.handle.net/10203/32011
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=243589&flag=dissertation
Appears in Collection
CH-Theses_Master(석사논문)
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