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EXCITED-STATE INTRAMOLECULAR ELECTRON TRANSFER COUPLED WITH EXCITED-STATE INTRAMOLECULAR PROTON TRANSFER IN PHOTOINDUCED ENOL TO KETO TAUTOMERIZATION

School of Physics and Optoelectronic Technology, and, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, P. R. China

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SHASHA LIU

School of Physics and Optoelectronic Technology, and, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, P. R. China

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LILI ZHAO

Department of Physics, Liaoning University, Shenyang 110036, P. R. China

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MAODU CHEN

School of Physics and Optoelectronic Technology, and, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, P. R. China

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FENGCAI MA

Department of Physics, Liaoning University, Shenyang 110036, P. R. China

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, and

YONG DING

Department of Physics, Liaoning University, Shenyang 110036, P. R. China

Department of Physics, Peking University, Beijing 100087, P. R. China

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https://doi.org/10.1142/S0219633609005246Cited by:0 (Source: Crossref)

Abstract

In this paper, the two-dimensional (2D) site and the three-dimensional (3D) cube representations [Sun MT, J Chem Phys124: 054903, 2006] have been further developed to study the charge transfer during excited-state relaxation. With these newly developed representations, we theoretically investigate the excited-state intramolecular electron transfer (ESIET) in enol excited-state geometry relaxation, and ESIET coupled with excited-state intramolecular proton transfer (ESIPT) in phototautomerization (in enol to keto transformation). The energy levels of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of HBODC in enol and keto absorption and fluorescence are compared to understand photoinduced ESIET and ESIPT process. The excited regions of molecule (where arrangement of electron density takes place during excited-state relaxation) are located with 2D site representation. 3D cube representations visualize the character of charge transfer (CT) in those regions. Results of the research indicate that the ability of charge transfer during enol excited-state geometry relaxation is much stronger than that in phototautomerization.

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