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Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl-and Amino-Anthraquinone Solution
Zheng, Daoyuan1,3; Zhang, Mingzhen1,2; Zhao, Guangjiu1,2
刊名SCIENTIFIC REPORTS
2017-10-23
DOI10.1038/s41598-017-14094-5
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
关键词[WOS]RESOLVED FLUORESCENCE SPECTROSCOPY ; HYDROGEN-BOND ; SOLID-STATE ; ELECTRON-DENSITIES ; TRANSFER DYNAMICS ; WAVE-FUNCTION ; BASIS-SET ; MOLECULES ; 1-HYDROXYANTHRAQUINONE ; SPECTRA
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.
语种英语
WOS记录号WOS:000413400500041
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/149768
专题中国科学院大连化学物理研究所
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
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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.
APA Zheng, Daoyuan,Zhang, Mingzhen,&Zhao, Guangjiu.(2017).Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl-and Amino-Anthraquinone Solution.SCIENTIFIC REPORTS,7.
MLA Zheng, Daoyuan,et al."Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl-and Amino-Anthraquinone Solution".SCIENTIFIC REPORTS 7(2017).
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