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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
Source PublicationSCIENTIFIC REPORTS
2017-10-23
DOI10.1038/s41598-017-14094-5
Volume7
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology
WOS SubjectMultidisciplinary Sciences
WOS Research AreaScience & Technology - Other Topics
WOS KeywordRESOLVED FLUORESCENCE SPECTROSCOPY ; HYDROGEN-BOND ; SOLID-STATE ; ELECTRON-DENSITIES ; TRANSFER DYNAMICS ; WAVE-FUNCTION ; BASIS-SET ; MOLECULES ; 1-HYDROXYANTHRAQUINONE ; SPECTRA
AbstractTime-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.
Language英语
WOS IDWOS:000413400500041
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/149705
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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