Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons
文献类型：期刊论文
| 作者 | Ma, Yanzhen1; Yang, Yunfan1,2; Lan, Ruifang1; Li, Yongqing1,2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2017-07-13 |
| 卷号 | 121期号:27页码:14779-14786 |
| DOI | 10.1021/acs.jpcc.7b01726 |
| 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 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/152049]  |
| 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 |
| 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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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