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题名: Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl-and Amino-Anthraquinone Solution
作者: Zheng, Daoyuan1, 3;  Zhang, Mingzhen1, 2;  Zhao, Guangjiu1, 2
刊名: SCIENTIFIC REPORTS
发表日期: 2017-10-23
DOI: 10.1038/s41598-017-14094-5
卷: 7
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Multidisciplinary Sciences
研究领域[WOS]: Science & Technology - Other Topics
英文摘要: Time-dependent density functional theory (TDDFT) and atoms in molecules (AIM) theory are combined to study the photoinduced excited state intramolecular proton transfer (ESIPT) dynamics for eight anthraquinones (AQs) derivatives in solution. The calculated absorption and emission spectra are consistent with the available experimental data, verifying the suitability of the theory selected. The systems with the excited-state exothermic proton transfer, such as 1-HAQ, 1,5-DHAQ and TFAQ, emit completely from transfer structure (T), while the reactions for those without ESIPT including 1,4-DHAQ and AAAQ appear to be endothermic. Three reaction properties of three systems (1,8-DHAQ, DCAQ and CAAQ) are between the exothermic and endothermic, sensitive to the solvent. Energy scanning shows that 1,4-DHAQ and AAAQ exhibit the higher ESIPT energy barriers compared to 1-HAQ, 1,5-DHAQ and TFAQ with the "barrierless" ESIPT process. The ESIPT process is facilitated by the strengthening of hydrogen bonds in excited state. With AIM theory, it is observed that the change in electrons density rho(r) and potential energy density V(r) at BCP position between ground state and excited state are crucial factors to quantitatively elucidate the ESIPT.
关键词[WOS]: RESOLVED FLUORESCENCE SPECTROSCOPY ;  HYDROGEN-BOND ;  SOLID-STATE ;  ELECTRON-DENSITIES ;  TRANSFER DYNAMICS ;  WAVE-FUNCTION ;  BASIS-SET ;  MOLECULES ;  1-HYDROXYANTHRAQUINONE ;  SPECTRA
语种: 英语
WOS记录号: WOS:000413400500041
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149768
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Tianjin Univ, Tianjin Key Lab Mol Optoelect Sci, Inst Chem, Dept Chem,Sch Sci, Tianjin 300072, Peoples R China
3.Univ Chinese Acad Sci, Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
Zheng, Daoyuan,Zhang, Mingzhen,Zhao, Guangjiu. Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl-and Amino-Anthraquinone Solution[J]. SCIENTIFIC REPORTS,2017,7.
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