Mechanism of Fluorescence Quenching by Acylamino Twist in the Excited State for 1-(Acylamino)anthraquinones

doi:10.1021/acs.jpca.7b11675

	Mechanism of Fluorescence Quenching by Acylamino Twist in the Excited State for 1-(Acylamino)anthraquinones
	Zhou, Panwang 2; Liu, Yan 2; Yang, Yunfan 2; Yang, Chuanlu 1; Zhao, Yanliang 1,2; Wang, Meishan 1; Yang, Songqiu 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2018-03-22
卷号	122 期号:11 页码:2864-2870
ISSN号	1089-5639
DOI	10.1021/acs.jpca.7b11675
文献子类	Article
英文摘要	Nitrogen-containing anthraquinone derivatives are widely applied in vegetable fiber dyes. In this paper, the fluorescence quenching mechanism by an acylamino group twist in the excited state for the 1-(acylamino)anthraquinones (AYAAQs) derivatives in acetonitrile is investigated by density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. The calculated Stokes shift is in good agreement with the experimental data. The energy profiles show that each AYAAQs derivative reveals a barrierless twist process, indicating that the involvement of acylamino group rotation in addition to proton transfer becomes as another important coordinate in the excited state relaxation pathway. The effects of electron-substituted group promote twist process compared with 1-aminoanthraquinone (AAQ). Then, the cross points are searched by the constructed linearly interpolated internal coordinate (LIIC) pathways for AYAAQs, demonstrating that the potential energy curves of the S-1 and T-2 states intersect each other and are in accord with the El-Sayed rules. So one can conclude that the acylamino group twist and following intersystem crossing (ISC) processes are important nonradiative inactivation channel for the S-1 state of the AYAAQs derivatives, which is more prone to proton transfer process and can explain the low fluorescence efficiency. In addition, we have measured the phosphorescence spectra of AAQ, and on this basis, it can be predicted that the phosphorescence may occur for the AYAAQs derivatives.
WOS关键词	INTRAMOLECULAR-PROTON-TRANSFER ; ANISOTROPIC DIELECTRICS ; AMINOANTHRAQUINONES ; DERIVATIVES ; SOLVATION ; CONTINUUM ; DYNAMICS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000428357000004
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169032]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Wang, Meishan
作者单位	1.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Panwang,Liu, Yan,Yang, Yunfan,et al. Mechanism of Fluorescence Quenching by Acylamino Twist in the Excited State for 1-(Acylamino)anthraquinones[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(11):2864-2870.
APA	Zhou, Panwang.,Liu, Yan.,Yang, Yunfan.,Yang, Chuanlu.,Zhao, Yanliang.,...&Yang, Songqiu.(2018).Mechanism of Fluorescence Quenching by Acylamino Twist in the Excited State for 1-(Acylamino)anthraquinones.JOURNAL OF PHYSICAL CHEMISTRY A,122(11),2864-2870.
MLA	Zhou, Panwang,et al."Mechanism of Fluorescence Quenching by Acylamino Twist in the Excited State for 1-(Acylamino)anthraquinones".JOURNAL OF PHYSICAL CHEMISTRY A 122.11(2018):2864-2870.