Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives

doi:10.1002/jcc.23019

CORC > 化学研究所 > 中国科学院化学研究所

	Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives
	Wu, Qunyan 1; Deng, Chunmei 2; Peng, Qian 2; Niu, Yingli 2; Shuai, Zhigang 1,2
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2012-09-05
卷号	33 期号:23 页码:1862-1869
关键词	Nonadiabatic Dynamics Excited State Decay Aggregation Induced Emission
ISSN号	0192-8651
DOI	10.1002/jcc.23019
英文摘要	There have been intensive studies on the newly discovered phenomena called aggregation induced emission (AIE), in contrast to the conventional aggregation quenching. Through combined quantum mechanics and molecular mechanics computations, we have investigated the aggregation effects on the excited state decays, both via radiative and nonradiative routes, for pyrazine derivatives 2,3-dicyano-5,6-diphenylpyrazine (DCDPP) and 2,3-dicyanopyrazino phenanthrene (DCPP) in condensed phase. We show that for DCDPP there appear AIE for all the temperature, because the phenyl ring torsional motions in gas phase can efficiently dissipate the electronic excited state energy, and get hindered in aggregate; while for its locked-phenyl counterpart, DCPP, theoretical calculation can only give the normal aggregation quenching. These first-principles based findings are consistent with recent experiment. The primary origin of the exotic AIE phenomena is due to the nonradiative decay effects. This is the first time that AIE is understood based on theoretical chemistry calculations for aggregates, which helps to resolve the present disputes over the mechanism. (C) 2012 Wiley Periodicals, Inc.
语种	英语
出版者	WILEY-BLACKWELL
WOS记录号	WOS:000306357800003
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/49429]
专题	中国科学院化学研究所
通讯作者	Wu, Qunyan
作者单位	1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing Natl Lab Mol Sci BNLMS, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Wu, Qunyan,Deng, Chunmei,Peng, Qian,et al. Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2012,33(23):1862-1869.
APA	Wu, Qunyan,Deng, Chunmei,Peng, Qian,Niu, Yingli,&Shuai, Zhigang.(2012).Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives.JOURNAL OF COMPUTATIONAL CHEMISTRY,33(23),1862-1869.
MLA	Wu, Qunyan,et al."Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives".JOURNAL OF COMPUTATIONAL CHEMISTRY 33.23(2012):1862-1869.