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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26086
|2 doi
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|a pubmed25n1008.xml
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|a (DE-627)NLM302516077
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|a (NLM)31646679
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Zarate, Ximena
|e verfasserin
|4 aut
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|a DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg2+ fluorescent sensor
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 31.03.2021
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|a Date Revised 31.03.2021
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a Fluorescent sensors with selectivity and sensitivity to metal ions are an active field in supramolecular chemistry for biochemical, analytical, and environmental problems. Mg2+ is one of the most abundant divalent ions in the cell, and it plays a critical role in many biological processes. Coumarin-based sensors are widely used as desirable fluorophore and binding moieties showing a remarkable sensitivity and fluorometric enhancement for Mg2+ . In this work, density functional theory/multireference configuration interaction (DFT/MRCI) calculations were performed in order to understand the sensing behavior of the organic fluorescent sensor 7-hydroxy-4-methyl-8-((2-(pyridin-2-yl)hydrazono)methyl)-2H-chromen-2-one (PyHC) in ethanol to solvated Mg2+ ions. The computed optical properties reproduce well-reported experimental data. Our results suggest that after photoexcitation of the free PyHC, a photo-induced electron transfer (PET) mechanism may compete with the fluorescence decay to the ground state. In contrast, this PET channel is no longer available in the complex with Mg2+ making the emissive decay more efficient. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DFT/MRCI
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|a Mg2+
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|a Schiff base
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|a coumarins
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|a fluorescence
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|a metal sensors
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|a Coumarins
|2 NLM
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|a Fluorescent Dyes
|2 NLM
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|a coumarin
|2 NLM
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|a A4VZ22K1WT
|2 NLM
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|a Magnesium
|2 NLM
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| 650 |
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|a I38ZP9992A
|2 NLM
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| 700 |
1 |
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|a Rodriguez-Serrano, Angela
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Schott, Eduardo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Tatchen, Jörg
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 2 vom: 15. Jan., Seite 136-146
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:2
|g day:15
|g month:01
|g pages:136-146
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|u http://dx.doi.org/10.1002/jcc.26086
|3 Volltext
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