Solvent Effects on the Optical Spectra and Excited-State Decay of   Triphenylamine-thiadiazole with Hybridized Local Excitation and   Intramolecular Charge Transfer

doi:10.1021/jp5099409

CORC > 北京大学 > 化学与分子工程学院

	Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer
	Fan, Di ; Yi, Yuanping ; Li, Zhendong ; Liu, Wenjian ; Peng, Qian ; Shuai, Zhigang
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2015
关键词	LIGHT-EMITTING-DIODES DELAYED FLUORESCENCE POLYATOMIC-MOLECULES TD-DFT FORMALISM COMPLEX DYES
DOI	10.1021/jp5099409
英文摘要	The triphenylamine-thiadiazole molecule (TPA-NZP) is a newly popular, highly efficient OLED fluorescent emitter with exciton utilization efficiency exceeding the upper limit of spin statistics (25%). In this work, the optical spectra and the radiative and nonradiative decay rate constants have been investigated theoretically for TPA-NZP in hexane, ethyl ether, tetrahydrofuran, and dimethylformamide solvents, in comparison with the gas phase. We observed the evolutions of the excited states from the hybridized local and charge-transfer (HLCT) character to complete intramolecular charge transfer (CT) character with the increase of the solvent polarities. It is found that upon increasing the solvent polarity, the amount of red shift in the absorption peak is much less than that of emission, resulting in breakdown of the mirror symmetry. This is because that 0-0 transition energy is red-shifted but the vibrational relaxation increases with the solvent polarity, leading to subtraction in absorption while addition in emission. The radiative decay rate constant is calculated to be almost independent of polarity. The nonradiative decay rate increases by almost one order of magnitude from that in nonpolar hexane to the strongly polarized dimethylformamide, which is attributed to the dual effects of the red shift in the gap and enhancement of the vibrational relaxation by solvent polarity.; National Natural Science Foundation of China [21290191, 91233105, 21473214]; Ministry of Science and Technology of China through the 973 program [2013CB834703, 2015CB65502, 2013CB933503]; Chinese Academy of Sciences [XDB12020200]; SCI(E); EI; PubMed; ARTICLE; qpeng@iccas.ac.cn; zgshuai@tsinghua.edu.cn; 21,SI; 5233-5240; 119
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/419920]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Fan, Di,Yi, Yuanping,Li, Zhendong,et al. Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015.
APA	Fan, Di,Yi, Yuanping,Li, Zhendong,Liu, Wenjian,Peng, Qian,&Shuai, Zhigang.(2015).Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer.JOURNAL OF PHYSICAL CHEMISTRY A.
MLA	Fan, Di,et al."Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer".JOURNAL OF PHYSICAL CHEMISTRY A (2015).