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Theoretical Study of the ESIPT Process for a New Natural Product Quercetin
Yang, Yunfan1; Zhao, Jinfeng2; Li, Yongqing1
刊名SCIENTIFIC REPORTS
2016-08-30
DOI10.1038/srep32152
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
关键词[WOS]INTRAMOLECULAR PROTON-TRANSFER ; PHOTOINDUCED ELECTRON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE ; TRANSFER MECHANISM ; CHARGE-TRANSFER ; FLUORESCENCE ; DYNAMICS ; TDDFT ; WATER
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.
语种英语
WOS记录号WOS:000390410200001
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被引频次:17[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/150513
专题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
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Yang, Yunfan,Zhao, Jinfeng,Li, Yongqing. Theoretical Study of the ESIPT Process for a New Natural Product Quercetin[J]. SCIENTIFIC REPORTS,2016,6.
APA Yang, Yunfan,Zhao, Jinfeng,&Li, Yongqing.(2016).Theoretical Study of the ESIPT Process for a New Natural Product Quercetin.SCIENTIFIC REPORTS,6.
MLA Yang, Yunfan,et al."Theoretical Study of the ESIPT Process for a New Natural Product Quercetin".SCIENTIFIC REPORTS 6(2016).
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