scholarly journals A new fluorescent chemosensor for fluoride anion based on a pyrrole–isoxazole derivative

2011 ◽  
Vol 7 ◽  
pp. 46-52 ◽  
Author(s):  
Zhipei Yang ◽  
Kai Zhang ◽  
Fangbin Gong ◽  
Shayu Li ◽  
Jun Chen ◽  
...  
Keyword(s):  
Density Functional ◽  
Fluorescence Emission ◽  
Emission Spectra ◽  
Fluoride Anion ◽  
Fluorescence Emission Spectra ◽  
Functional Theory ◽  
Binding Motifs ◽  
H Nmr ◽  
Isoxazole Derivative ◽  
Fluoride Detection

Molecules containing polarized NH fragments that behave as anion-binding motifs are widely used as receptors for recognition and sensing purposes in aprotic solvents. We present here a new example of a receptor, 3-amino-5-(4,5,6,7-tetrahydro-1H-indol-2-yl)isoxazole-4-carboxamide (receptor 1), which contains pyrrole, amide and amino subunits. This receptor shows both changes in its UV–vis absorption and fluorescence emission spectra upon the addition of F−, resulting in highly selectivity for fluoride detection over other anions, such as Cl−, Br−, I−, HSO4 −, H2PO4 − and AcO− in CH3CN. 1H NMR titration, time-dependent density functional theory (TDDFT) calculations and other experiments confirm that the sensing process is brought about by deprotonation of the pyrrole-NH in receptor 1.

scholarly journals A Coumarin-Based Fluorescence Probe for Selective Recognition of Cu2+ Ions and Live Cell Imaging

2019 ◽  
Vol 2019 ◽  
pp. 1-7
Author(s):  
Guangjie He ◽  
Nana Ma ◽  
Linlin Li ◽  
Chenyan Xie ◽  
Linlin Yang ◽  
...  
Keyword(s):  
Live Cell Imaging ◽  
Density Functional ◽  
Fluorescence Probe ◽  
Limit Of Detection ◽  
Fluorescence Emission ◽  
Emission Spectra ◽  
Fluorescence Emission Spectra ◽  
Functional Theory ◽  
Photochemical Properties ◽  
Fluorescence Titrations

A new fluorescence probe L was rationally designed and synthesized for the recognition of Cu2+ ions by the combination of coumarin hydrazide and 2-acetylpyrazine. The photochemical properties and selectivity of L for Cu2+ ions in a CH3CN/HEPES (3 : 2, v/v) buffer were investigated by UV-vis absorption and fluorescence emission spectra. A highly selective and sensitive response of L for Cu2+ ions over other competing metal ions was observed with limit of detection in 3 μM. The coordination stoichiometry of L to Cu2+ ions was determined to be 1 : 1 by the UV-vis absorption spectrum, the fluorescence titrations, and density functional theory (DFT) calculations. Moreover, L was applied successfully for recognition of intracellular Cu2+ ions in living cells.

scholarly journals Exploring the optoelectronic properties of a chromene-appended pyrimidone derivative for photovoltaic applications

2019 ◽  
Vol 17 (1) ◽  
pp. 1167-1172
Author(s):  
Mohammed A. Assiri
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Fluorescence Emission ◽  
Emission Spectra ◽  
Solvent Polarity ◽  
Frontier Molecular Orbital ◽  
Electronic Effects ◽  
Fluorescence Emission Spectra ◽  
Functional Theory

AbstractIn the present study, a chromene-appended pyrimidone derivative (PBA) has been synthesized in order to account for the relationship between chemical structure and charge transport properties. The optical properties of PBA were studied in different solvents; it displays a weak emission profile in polar protic solvents but is highly emissive in polar aprotic solvents. Quantum chemical approaches on this molecule were performed in detail to highlight the importance of and to better understand the structural and electronic effects of introducing substituted pyrimidone rings in a polyaromatic molecule to support the development of new optoelectronic and photovoltaic devices. We shed light on the frontier molecular orbital, electron injection, electronic coupling constant, light harvesting efficiency, and photophysical properties of PBA by using density functional theory and time domain density functional theory. The absorption spectra (λa) and fluorescence emission spectra (λf) were computed in different solvents (Methanol, Ethanol, Butanol, Hexane, Chloroform and DMF) at the TD-B3LYP/6-31G** and TD-PBE/6-31G** levels of theory, and it was determined that the TD-B3LYP/6-31G** level is more accurate in the reproduction of experimental λa and λf in various solvents. Furthermore, no significant effect was observed on the λa and λf by changing the solvent polarity.

scholarly journals Design and Synthesis of a Fluorescent Probe Based on Copper Complex for Selective Detection of Hydrogen Sulfide

2021 ◽  
Vol 2021 ◽  
pp. 1-7
Author(s):  
Guanglan Mao ◽  
Chenxi Liu ◽  
Nan Yang ◽  
Linlin Yang ◽  
Guangjie He
Keyword(s):  
Density Functional ◽  
Fluorescence Probe ◽  
Limit Of Detection ◽  
Fluorescence Emission ◽  
Emission Spectra ◽  
Fluorescence Emission Spectra ◽  
Functional Theory ◽  
Design And Synthesis ◽  
Sequential Recognition ◽  
Coordination Configuration

A novel fluorescence probe NA-LCX was rationally designed and synthesized for the sequential recognition of Cu2+ and H2S by the combination of hydroxyl-naphthalene and diformylphenol groups. The response properties of NA-LCX for Cu2+ ions and H2S with “on-off-on” manner were investigated by fluorescence emission spectra. A highly selective and sensitive response of complex NA-LCX-Cu2+ for H2S over other competing amino acids was observed with a limit of detection at 2.79 μM. The stoichiometry of NA-LCX toward Cu2+ ions was determined to be 1 : 1 by the UV-Vis absorption spectrum, and the coordination configuration was calculated by density functional theory (DFT) calculations. Moreover, probe NA-LCX was applied successfully for the recognition of Cu2+ ions and H2S in living cells.

Incorporating two different chromophores onto a silicon atom: the crystal structure and photophysical properties of 9-{4-[(9,9-dimethyl-9H-fluoren-2-yl)dimethylsilyl]phenyl}-9H-carbazole

2015 ◽  
Vol 71 (3) ◽  
pp. 195-198
Author(s):  
Ah-Rang Lee ◽  
Won-Sik Han
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Crystal Packing ◽  
Photophysical Properties ◽  
Fluorescence Emission ◽  
Emission Spectra ◽  
Fluorescence Emission Spectra ◽  
Functional Theory ◽  
Compound C

The crystal structure of the title bifunctional silicon-bridged compound, C35H31NSi, (I), has been determined. The compound crystallizes in the centrosymmetric space groupP21/c. In the crystal structure, the pairs of aryl rings in the two different chromophores,i.e.9-phenyl-9H-carbazole and 9,9-dimethyl-9H-fluorene, are positioned orthogonally. In the crystal packing, no classical hydrogen bonding is observed. UV–Vis absorption and fluorescence emission spectra show that the central Si atom successfully breaks the electronic conjugation between the two different chromophores, and this was further analysed by density functional theory (DFT) calculations.

scholarly journals Novel acridine-based thiosemicarbazones as ‘turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study

2018 ◽  
Vol 5 (7) ◽  
pp. 180646 ◽  
Author(s):  
Ibanga Okon Isaac ◽  
Iqra Munir ◽  
Mariya al-Rashida ◽  
Syed Abid Ali ◽  
Zahid Shafiq ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Fluoride Anion ◽  
Metal Fluoride ◽  
Visible Absorption ◽  
Functional Theory ◽  
H Nmr ◽  
Tetrabutylammonium Fluoride ◽  
Uv Visible ◽  
Nickel Fluoride

New thiosemicarbazide-linked acridines 3a–c were prepared and investigated as chemosensors for the detection of biologically and environmentally important anions. The compounds 3a–c were found selective for fluoride (F − ) with no affinity for other anions, i.e. − OAc, Br − , I − , HSO 4 − , SO 4 2− , PO 4 3− , ClO 3 − , ClO 4 − , CN − and SCN − . Further, upon the gradual addition of a fluoride anion (F − ) source (tetrabutylammonium fluoride), a well-defined change in colour of the solution of probes 3a–c was observed. The anion-sensing process was studied in detail via UV–visible absorption, fluorescence and 1 H-NMR experiments. Moreover, during the synthesis of acridine probes 3a–c nickel fluoride (NiF 2 ), a rarely explored transition metal fluoride salt, was used as the catalyst. Theoretical studies via density functional theory were also carried out to further investigate the sensing and anion (F − ) selectivity pattern of these probes.

Study on a New Coumarin Derivative as Fluorescent Probe for Hg2+ Ions

2014 ◽  
Vol 904 ◽  
pp. 99-102
Author(s):  
Hong Qi Li ◽  
Zhen Chen ◽  
Hao Chen ◽  
Jia Wei Zhang ◽  
Yan Tai Chen ◽  
...  
Keyword(s):  
Metal Ions ◽  
Fluorescent Probe ◽  
Fluorescence Emission ◽  
Emission Spectra ◽  
Coumarin Derivative ◽  
Emission Peak ◽  
Fluorescence Emission Spectra ◽  
Maximum Emission ◽  
H Nmr ◽  
C Nmr

A new coumarin derivative L was synthesized and characterized by1H NMR,13C NMR, IR and mass spectrum. UV-Vis and fluorescence emission spectra of L without or with different anions (NO2, F, Cl, HSO3, HSO4, AcO or NO3) or metal ions were measured, which showed while addition of anions or metal ions Mg2+, Zn2+, Ca2+, Cu2+, Ni2+, Co2+, Fe3+or Al3+led to decrease in intensity of the maximum emission peak at about 480 nm, addition of Hg2+ions caused increase in intensity of the maximum emission peak, suggesting that L may act as a fluorescent probe for detection of Hg2+ions.

A New Schiff’s Base Fluorescent Sensor for the Selective Detection of Mercury Ion

2011 ◽  
Vol 239-242 ◽  
pp. 1105-1108 ◽  
Author(s):  
Xue Mei Wang ◽  
Hua Yan ◽  
Yong Chen ◽  
He Bin Bao
Keyword(s):  
Fluorescent Sensor ◽  
Fluorescence Emission ◽  
Emission Spectra ◽  
Mercury Ion ◽  
Fluorescence Measurement ◽  
Fluorescence Emission Spectra ◽  
H Nmr ◽  
Complex Process ◽  
Characteristic Wavelength ◽  
Ft Ir

A new Hg2+-sensing and selective fluorescent sensor, 1-(1-pyrenecarboxaldehyd e)-thiocarbohydrazone, was synthesized and characterized by elemental analysis, FT-IR and 1H NMR spectra. Its fluorescence and recognition properties to the mercury ion were studied by the fluorescence emission spectra. With adding mercury ion into solution, the fluorescence emission intensities at different characteristic wavelength changed continually. Hence the ratiometric fluorescence measurement was used for detecting the complex process. It was found that a 1:1 stoichiometry complex is formed between the mercury ion and the compound with the association constants were 2.04×105 L/mol, respectively. And the detection limits of the mercury ion were 2.52×10-8 mol/L.

Synthesis and Optical Properties of some Novel Bis-1,3,4-Oxadiazoles

2015 ◽  
Vol 1104 ◽  
pp. 131-135
Author(s):  
Hua Liu ◽  
Lin Lu ◽  
Dun Jia Wang
Keyword(s):  
Optical Properties ◽  
Fluorescence Spectra ◽  
Fluorescence Emission ◽  
Chloroform Solution ◽  
Emission Spectra ◽  
Pyridine Derivatives ◽  
Fluorescence Emission Spectra ◽  
H Nmr ◽  
Uv Illumination ◽  
Oxadiazole Derivatives

Three 2,6-bis (1,3,4-oxadiazol-2-yl) pyridine derivatives were synthesized and their structures were conformed by1H NMR, FTIR, MS techniques and elemental analysis. The UV–Vis absorption and fluorescence emission spectra of these compounds were investigated in chloroform solution. The results showed that these bis-1,3,4-oxadiazole derivatives had broad and strong absorption at 278−302 nm in the UV–Vis spectra and exhibited fluorescence emission at 338 −367 nm under UV illumination in fluorescence spectra. It was found that the nature of the substituents at benzene ring in bis-1,3,4-oxadiazole derivatives had a significant impact on their photoluminescence behaviors.

Theoretical study of the ground and excited states of 1-methylamideanthraquinone and its complex with fluoride anion

2016 ◽  
Vol 15 (04) ◽  
pp. 1650033
Author(s):  
Bing-Qiang Wang ◽  
Xiao-Fen Yin ◽  
Yan-Yun Dong ◽  
Cai-Yun Zhang
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Proton Transfer ◽  
Density Functional ◽  
Intermolecular Hydrogen Bond ◽  
Emission Spectra ◽  
Intramolecular Proton Transfer ◽  
Fluoride Anion ◽  
Functional Theory ◽  
Intramolecular Hydrogen

We have performed a series of calculations using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for 1-methylamideanthraquinone (MAAQ). In the S0 state of MAAQ, amide group is coplanar with anthraquinone, and an intramolecular hydrogen bond [Formula: see text] is formed. The [Formula: see text] transition has an intramolecular charge transfer character. Two stable structures (planar nMAAQ and twisted tMAAQ) have been obtained in the S1 state of MAAQ. Thereinto, nMAAQ is lower by 0.105[Formula: see text]eV than tMAAQ in energy, so nMAAQ is the dominant conformation in the S1 state of MAAQ and the emission spectra of tMAAQ cannot be observed in the solution of MAAQ. Excited state intramolecular proton transfer (ESIPT) between C[Formula: see text]O and N–H was not observed in the S1 state of MAAQ. Upon addition of fluoride anion, only twisted conformations were obtained in both S0 and S1 states of MAAQ-F[Formula: see text]. An intermolecular hydrogen bond [Formula: see text] is formed in the S0 state, and intermolecular proton transfer happens in the S1 state for MAAQ-F[Formula: see text].

A Fluorescence Ratiometric Probe for Imaging of Acidic pH in Living Cells

2013 ◽  
Vol 864-867 ◽  
pp. 83-87
Author(s):  
Ling Liang Long ◽  
Yan Jun Wu ◽  
Lin Wang
Keyword(s):  
Fluorescence Emission ◽  
Emission Spectra ◽  
Living Cells ◽  
Acidic Ph ◽  
X Ray Diffraction ◽  
Fluorescence Emission Spectra ◽  
H Nmr ◽  
Ph Imaging ◽  
Visible Effect ◽  
Ratiometric Probe

A new fluorescent probe 1, bearing a pyridine group as receptor for H+and a coumarin dye as fluorophore, was synthesized and characterized by1H NMR,13C NMR, ESI-Ms and single crystal X-ray diffraction analysis. The probe exhibited fluorescence ratiometric response to acidic pH. With decreasing of the pH from 8.32 to 2.49, the fluorescence emission spectra exhibited large red shift from 541 to 631 nm, with the emission ratios (I541/I631) changed dramatically from 25.9 to 0.08, and the pKavalue was calculated to be 5.45. Probe 1 exhibited high selectivity to pH, other interference species including metal ions and amino acid exerted no visible effect on probe 1 detecting pH. The intracellular pH imaging applications proved that the probe is suitable for monitoring acidic pH fluctuations in living cells.

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