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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2017-07-13
DOI10.1021/acs.jpcc.7b01726
Volume121Issue:27Pages:14779-14786
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordHYDROGEN-BONDING INTERACTIONS ; SINGLET-STATES ; O-HYDROXYBENZALDEHYDE ; WAVE-FUNCTION ; DYNAMICS ; 1-(ACYLAMINO)ANTHRAQUINONES ; SPECTROSCOPY ; DERIVATIVES ; SELECTIVITY ; MECHANISMS
AbstractThis 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.
Language英语
WOS IDWOS:000405761600044
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152049
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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