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Theoretical Study of the ESIPT Process for a New Natural Product Quercetin
Yang, Yunfan1; Zhao, Jinfeng2; Li, Yongqing1
Source PublicationSCIENTIFIC REPORTS
2016-08-30
DOI10.1038/srep32152
Volume6
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology
WOS SubjectMultidisciplinary Sciences
WOS Research AreaScience & Technology - Other Topics
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; PHOTOINDUCED ELECTRON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE ; TRANSFER MECHANISM ; CHARGE-TRANSFER ; FLUORESCENCE ; DYNAMICS ; TDDFT ; WATER
AbstractThe 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.
Language英语
WOS IDWOS:000390410200001
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150513
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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