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题名: Control of emission by intermolecular fluorescence resonance energy transfer and intermolecular charge transfer
作者: Sun, Mengtao;  Pullerits, Tonu;  Kjellberg, Par;  Beenken, Wichard J. D.;  Han, Keli
通讯作者: 孙萌涛
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2006-05-18
DOI: 10.1021/jp060275m
卷: 110, 期:19, 页:6324-6328
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 3;5
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Control of emission by intermolecular fluorescence resonant energy transfer (IFRET) and intermolecular charge transfer (ICT) is investigated with the quantum-chemistry method using two-dimensional (2D) and three-dimensional (3D) real space analysis methods. The work is based on the experiment of tunable emission from doped 1,3,5-triphenyl-2-pyrazoline (TPP) organic nanoparticles (Peng, A. D.; et al. AdV. Mater. 2005, 17, 2070). First, the excited-state properties of the molecules, which are studied (TPP and DCM) in that experiment, are investigated theoretically. The results of the 2D site representation reveal the electron-hole coherence and delocalization size on the excitation. The results of 3D cube representation analysis reveal the orientation and strength of the transition dipole moments and intramolecular or intermolecular charge transfer. Second, the photochemical quenching mechanism via IFRET is studied (here "resonance" means that the absorption spectrum of TPP overlaps with the fluorescence emission spectrum of DCM in the doping system) by comparing the orbital energies of the HOMO (highest occupied molecular orbital) and the LUMO (lowest unoccupied molecular orbital) of DCM and TPP in absorption and fluorescence. Third, for the DCM-TPP complex, the nonphotochemical quenching mechanism via ICT is investigated. The theoretical results show that the energetically lowest ICT state corresponds to a pure HOMO-LUMO transition, where the densities of the HOMO and LUMO are strictly located on the DCM and TPP moieties, respectively. Thus, the lowest ICT state corresponds to an excitation of an electron from the HOMO of DCM to the LUMO of TPP.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  EXCITED-STATE PROPERTIES ;  PHOTOPHYSICAL PROPERTIES ;  NANOPARTICLES ;  CONJUGATION ;  MOLECULES ;  CHROMOPHORES ;  CAROTENOIDS ;  EXCITATIONS ;  ABSORPTION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000237554800018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/97303
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Lund Univ, Dept Chem Phys, SE-22100 Lund, Sweden
2.Tech Univ Ilmenau, Dept Theoret Phys 1, D-98684 Ilmenau, Germany
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Sun, Mengtao,Pullerits, Tonu,Kjellberg, Par,et al. Control of emission by intermolecular fluorescence resonance energy transfer and intermolecular charge transfer[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(19):6324-6328.
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