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题名: Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons
作者: Ma, Yanzhen1;  Yang, Yunfan1, 2;  Lan, Ruifang1;  Li, Yongqing1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2017-07-13
DOI: 10.1021/acs.jpcc.7b01726
卷: 121, 期:27, 页:14779-14786
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: This study uses density functional and time dependent density functional theory to investigate excited-state intramolecular proton transfer (ESIPT) reactions of 1-(acylamino)-anthraquinons (AYAAQs). We report that hydrogen-bond intensity in excited states is affected by the different AYAAQs substituted groups in ethanol for the first time. Absorption and emission spectra were also calculated and show that the changed AYAAQs spectra can be explained perfectly by combining the AYAAQs potential energy curves. The theoretical spectral values show good agreement with experimental results. The theoretical calculations indicate that proton transfer reactions can be implemented in the first excited (S-1) state. The hydrogen-bond strengthening mechanism was confirmed, where hydrogen-bond interaction acts as the driving force for the ESIPT reactions. Therefore, ESIPT reactions are more likely to occur from AAAQ -> CAAQ -> DCAQ -> TFAQ molecules, which are different substituted derivatives.
关键词[WOS]: HYDROGEN-BONDING INTERACTIONS ;  SINGLET-STATES ;  O-HYDROXYBENZALDEHYDE ;  WAVE-FUNCTION ;  DYNAMICS ;  1-(ACYLAMINO)ANTHRAQUINONES ;  SPECTROSCOPY ;  DERIVATIVES ;  SELECTIVITY ;  MECHANISMS
语种: 英语
WOS记录号: WOS:000405761600044
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152049
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Ma, Yanzhen,Yang, Yunfan,Lan, Ruifang,et al. Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(27):14779-14786.
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