Fluorescence behavior of (selected) flavonols: a combined experimental and computational study

Literature Information

Publication Date 2013-05-24
DOI 10.1039/C3CP44267E
Impact Factor 3.676
Authors

Sebastian Höfener, Pieter C. Kooijman, Janneke Groen, Freek Ariese, Lucas Visscher


View Original

Abstract

In this article, results of (time-dependent) density functional theory (DFT and TDDFT) calculations are combined with experimental absorption and fluorescence measurements to explain fluorescence properties of a series of flavonols. The well-understood fluorescence properties of 3- and 5-hydroxyflavone are revisited and validate our combined experimental and theoretical approach. The accuracy of the computational data (energy differences for selected points at the PES, excitation energies and oscillator strengths) allows us to understand quite different experimentally observed fluorescence spectra in the presence of only subtle structural differences. We show that for flavonols with additional hydroxyl groups not the neutral molecule but rather anions lead to fluorescence and that solvation molecules need to be included explicitly in the theoretical calculations to obtain a sufficient accuracy—enabling the understanding and prediction of experimental data for flavonols belonging to different sub-classes.

Related Literature

The influence of polarizability on the dielectric spectrum of the ionic liquid1-ethyl-3-methylimidazolium triflate

Thomas Sonnleitner, Richard Buchner

2011-06-03 Paper

DOI: 10.1039/C1CP20559E

Energetics of Ce and Pu incorporation into zirconolite waste-forms

M. Gilbert, J. H. Harding

2011-06-21 Paper

DOI: 10.1039/C0CP01478H

Phase behavior of PCBM blends with different conjugated polymers

Sabine Bertho, Joke Vandenbergh, Guy Van Assche, Xiaoqing Yin, Jingdan Shi, Thomas Cleij, Laurence Lutsen, Bruno Van Mele

2011-06-02 Paper

DOI: 10.1039/C0CP02814B

Supramolecular assembly of hoechst-33258 with cucurbit[7]uril macrocycle

Nilotpal Barooah, Jyotirmayee Mohanty, Haridas Pal, Achikanath C. Bhasikuttan

2011-06-20 Paper

DOI: 10.1039/C1CP20493A

Development of excellent long-wavelength BODIPY laser dyes with a strategy that combines extending π-conjugation and tuning ICT effect

Dakui Zhang, Virginia Martín, Inmaculada García-Moreno, Angel Costela, M. Eugenia Pérez-Ojeda, Yi Xiao

2011-06-21 Paper

DOI: 10.1039/C1CP21038F

Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

Alexander K. H. Weiss, Thomas S. Hofer, Bernhard R. Randolf, Anirban Bhattacharjee, Bernd M. Rode

2011-06-06 Paper

DOI: 10.1039/C1CP20669A

Structure–property interplay of proton conducting membranes based on PBI5N, SiO2–Im and H3PO4 for high temperature fuel cells

Vito Di Noto, Matteo Piga, Guinevere A. Giffin, Eliana Quartarone, Pierpaolo Righetti, Piercarlo Mustarelli, Aldo Magistris

2011-05-19 Paper

DOI: 10.1039/C1CP20902G

Front cover

Cover

DOI: 10.1039/C1CP90092G

Fluorescence correlation spectroscopy evidence for structural heterogeneity in ionic liquids

Jianchang Guo, Gary A. Baker, Patrick C. Hillesheim, Sheng Dai, Robert W. Shaw, Shannon M. Mahurin

2011-06-09 Communication

DOI: 10.1039/C1CP20929A

High performance supercapacitors based on highly conductive nitrogen-doped graphene sheets

Yongcai Qiu, Xinfeng Zhang, Shihe Yang

2011-06-13 Paper

DOI: 10.1039/C1CP21148J

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.