Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study

doi:10.1021/jp5021017

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	Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study
	Zhang, Tian 1; Jiang, Yuqian 1; Niu, Yingli 2; Wang, Dong 1; Peng, Qian 2; Shuai, Zhigang 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2014-10-02
卷号	118 期号:39 页码:9094-9104
ISSN号	1089-5639
DOI	10.1021/jp5021017
英文摘要	We investigate the photophysical property for 1,1,2,3,4,5-hexaphenylsilole (HPS) through combined quantum mechanical and molecular mechanical (QM/MM) simulations. Under the displaced harmonic oscillator approximation with consideration of the Duschinsky rotation effect (DRE), the radiative and nonradiative rates of the excited-state decay processes for HPS are calculated by using the analytical vibration correlation function approach coupled with first-principles calculations. The intermolecular packing effect is incorporated through electrostatic interaction modeled by a force field. We find that from the gas phase to the solid state (i) the side phenyl ring at the 5-position becomes coplanar with the central silacycle, which increases the degree of conjugation, thus accelerating the radiative decay process, and (ii) the rotation of the side phenyl ring at the 2-position is restricted, which blocks the excited-state nonradiative decay channels. Such a synergetic effect largely enhances the solid-state luminescence quantum efficiency through reducing the nonradiative decay rate by about 4 orders of magnitude, leading to the radiative decay overwhelming the nonradiatvie decay. In addition, the calculated solid-phase absorption and emission optical spectra of HPS are found to be in agreement with the experiment.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000342651200024
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/52395]
专题	中国科学院化学研究所
通讯作者	Peng, Qian
作者单位	1.Tsinghua Univ, Dept Chem, Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Tian,Jiang, Yuqian,Niu, Yingli,et al. Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(39):9094-9104.
APA	Zhang, Tian,Jiang, Yuqian,Niu, Yingli,Wang, Dong,Peng, Qian,&Shuai, Zhigang.(2014).Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study.JOURNAL OF PHYSICAL CHEMISTRY A,118(39),9094-9104.
MLA	Zhang, Tian,et al."Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study".JOURNAL OF PHYSICAL CHEMISTRY A 118.39(2014):9094-9104.