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Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons
Ma, Yanzhen1; Yang, Yunfan1,2; Lan, Ruifang1; Li, Yongqing1,2
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2017-07-13
DOI10.1021/acs.jpcc.7b01726
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
关键词[WOS]HYDROGEN-BONDING INTERACTIONS ; SINGLET-STATES ; O-HYDROXYBENZALDEHYDE ; WAVE-FUNCTION ; DYNAMICS ; 1-(ACYLAMINO)ANTHRAQUINONES ; SPECTROSCOPY ; DERIVATIVES ; SELECTIVITY ; MECHANISMS
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.
语种英语
WOS记录号WOS:000405761600044
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被引频次:11[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152049
专题中国科学院大连化学物理研究所
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
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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.
APA Ma, Yanzhen,Yang, Yunfan,Lan, Ruifang,&Li, Yongqing.(2017).Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons.JOURNAL OF PHYSICAL CHEMISTRY C,121(27),14779-14786.
MLA Ma, Yanzhen,et al."Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons".JOURNAL OF PHYSICAL CHEMISTRY C 121.27(2017):14779-14786.
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