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论文类型：期刊论文

发表时间：2009-06-25

发表刊物：JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

收录刊物：SCIE

卷号：205

期号：2-3

页面范围：139-144

ISSN号：1010-6030

关键字：Charge transfer; Excited state; 2D site representation; 3D cube representation; Transition dipole moment

摘要：Photoinduced charge transfer (CT) and excited state properties in the mixed coaggregates of 1,3,5-triphenyl-2-pyrazoline (TPP) and 11,4-dicyanonaphthalene (DCN) are investigated theoretically, using time-dependent density functional theory (TD-DFT) as well as the two-dimensional (2D) site (transition density matrix) and three-dimensional (3D) cube (transition density and charge difference density) representations. The calculated results indicate that a strong absorption band sterns from the S(0) -> S(4) transition. There are electron-hole coherences between TPP and DCN monomers, which are shown by 2D site representation. Direct Visual evidence revealed by 3D cube representations indicates that photoinduced CT mechanism for the mixed coaggregates of TPP and DCN is the mixture of intermolecular and intramolecular CT in the vertical absorption. Some phenyl group of TPP monomer not only serves as the electronic donor in the intramolecular CT, but also in the intermolecular CT process. (C) 2009 Elsevier B.V. All rights reserved.