Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads. (10th December 2012)

• Record Type: Journal Article
• Authors: Zhang, Shan; Li, Yuanzuo; Liu, Jing; Zhao, Meiyu; Han, Yueyi; Ding, Yong; Song, Peng; Ma, Fengcai
• Other Names: Jwo Ching-Song Academic Editor.
• Is Part Of: International journal of photoenergy. Volume 2012(2012)
• Publication Date: 2012-12-10
• Subjects: Photochemistry -- Periodicals; Photobiology -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Photochimie; Photobiologie; Chimie physique et théorique; Chemistry, Physical and theoretical; Photobiology; Photochemistry; Electronic journals; Periodicals; 541.35
• DOI: 10.1155/2012/314896
• Languages: English
• ISSNs: 1110-662X

Abstract

Abstract : The ground and excited state properties of n T-C60 dyads and Por- n T-C60 triads (n = 4, 8, and 12) have been theoretically investigated by using the time-dependent density functional theory together with a set of extensive multidimensional visualization techniques. The results reveal that the length of the n T moiety strongly influences the charge transfer characters of these systems. The charge transfer ability is largely strengthened by introducing the porphyrin group and decreases with the length of the n T moiety. Also the adjustment of the electron transport mode of Por- n T-C60 triads by the length of the n T moiety was visualized. It is found that Por*-4T-C60 shows predominantly the energy transfer process generating Por-4T- 1 C60* but the charge transfer becomes predominant for other triads, such as the direct formation of Por ∙ + -12T-C60 ∙ − via Por*-12T-C60. Furthermore, the process of Por ∙ − -8T ∙ + -C60→Por-8T ∙ + -C60 ∙ − via Por*-8T-C60 has been proved to be possible. Finally, the energetically most stable final charge transfer excited state is confirmed to be Por-nT ∙ + -C60 ∙ − .