ArticleScientific reports2016
Theoretical Study of the ESIPT Process for a New Natural Product Quercetin.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Polyphenols at the Helm: Excited State Photophysics and Mechanistic Insights Into Protein-Aggregation Inhibition Through Ultrafast Studies.Chemistry, an Asian journal · 2026Article
- Determining the microenvironment and protonation state of quercetin encapsulated in pillar[5]arene-based supramolecular nanocarriers.RSC advances · 2026Article
- Quantum modeling of Stokes-Induced Stark Fields in quercetin-ZnO nanohybrids for bias-free bioelectric repair of chronic diabetic foot ulcers.Journal of molecular modeling · 2026Article
- Synthesis and Excited State Proton Transfer (ESPT) Studies of 2-(6-Substitutedbenzo[d]Thiazol-2-Yl)Naphthalen-1-Ol Derivatives.Journal of fluorescence · 2025Article
- Quercetin•Zirconium Metal Complexes: Insights from Femto to Millisecond Photobehavior.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Comparative Study of Fluorescence Emission of Fisetin, Luteolin and Quercetin Powders and Solutions: Further Evidence of the ESIPT Process.Biosensors · 2024Article
- Screening the Optimal Probe by Expounding the ESIPT Mechanism and Photophysical Properties in Bis-HBX with Multimodal Substitutions.Molecules (Basel, Switzerland) · 2024Article
- Comparative Analysis of Fluorescence Emission in Myricetin, Kaempferol, and Quercetin Powders and Solutions.International journal of molecular sciences · 2024Article
- Multimodal Carbon Monoxide Photorelease from Flavonoids.Organic letters · 2024Article
- Regulating the photophysical properties of ESIPT-based fluorescent probes by functional group substitution: a DFT/TDDFT study.Journal of molecular modeling · 2023Article
- Article
- Stepwise Excited-state Double Proton Transfer and Fluorescence Decay Analysis.Journal of fluorescence · 2023Article
- The Interplay between ESIPT and TADF for the 2,2'-Bipyridine-3,3'-diol: A Theoretical Reconsideration.International journal of molecular sciences · 2022Article
- Experimental and Theoretical Study of Fluorescent Properties of Morin.Molecules (Basel, Switzerland) · 2022Article
- Excited-State Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)pyrimidines: Synthesis, Optical Properties, and Theoretical Studies.ACS applied materials & interfaces · 2022Article
- Theoretical Study on the Atom-Substituted Quinazoline Derivatives with Faint Emission as Potential Sunscreens.ACS omega · 2022Article
- Modern Theoretical Approaches to Modeling the Excited-State Intramolecular Proton Transfer: An Overview.Molecules (Basel, Switzerland) · 2021Review
- Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin.Molecules (Basel, Switzerland) · 2021Article
- Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory.Journal of molecular modeling · 2020Article
- Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study.PloS one · 2019Article
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Authors and funding
3 authors.
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Abstract
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 (K1, K2)originated from ESIPT processconsist inthe first electronic excited state (S1). The phenomenon of hydrogen bonding interaction strengtheninghas 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 K2 form is easier to occur than that of the K1 form via observing the potential energy profiles. Furthermore, the RDG isosurfaces has indicated that hydrogen bonding interaction of the K2 form is stronger than that of the K1 formin the S1 state, which is also the reason why the ESIPT process of the K2 form is easier to occur.
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