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题名: Theoretical Study of the ESIPT Process for a New Natural Product Quercetin
作者: Yang, Yunfan1;  Zhao, Jinfeng2;  Li, Yongqing1
刊名: SCIENTIFIC REPORTS
发表日期: 2016-08-30
DOI: 10.1038/srep32152
卷: 6
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: The investigation of excited-state intramolecular proton transfer (ESIPT) has been carried out via the density functional theory (DFT) and the time-dependent density functional theory (TDDFT) method for natural product quercetin in dichloromethane (DCM) solvent. For distinguishing different types of intramolecular interaction, the reduced density gradient (RDG) function also has been used. In this study, we have clearly clarified the viewpoint that two kinds of tautomeric forms (K-1, K-2) originated from ESIPT processconsist in the first electronic excited state (S-1). The phenomenon of hydrogen bonding interaction strengthening has been proved by comparing the changes of infrared (IR) vibrational spectra and bond parameters of the hydrogen bonding groups in the ground state with that in the first excited state. The frontier molecular orbitals (MOs) provided visual electron density redistribution have further verified the hydrogen bond strengthening mechanism. It should be noted that the ESIPT process of the K-2 form is easier to occur than that of the K-1 form via observing the potential energy profiles. Furthermore, the RDG isosurfaces has indicated that hydrogen bonding interaction of the K-2 form is stronger than that of the K-1 formin the S-1 state, which is also the reason why the ESIPT process of the K-2 form is easier to occur.
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  PHOTOINDUCED ELECTRON-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  EXCITED-STATE ;  TRANSFER MECHANISM ;  CHARGE-TRANSFER ;  FLUORESCENCE ;  DYNAMICS ;  TDDFT ;  WATER
语种: 英语
WOS记录号: WOS:000390410200001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150513
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.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:
Yang, Yunfan,Zhao, Jinfeng,Li, Yongqing. Theoretical Study of the ESIPT Process for a New Natural Product Quercetin[J]. SCIENTIFIC REPORTS,2016,6.
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