Search results for "flu"
showing 10 items of 16583 documents
Dynamic Polarizability and Higher-Order Electric Properties of Fluorene, Carbazole, and Dibenzofuran
2019
Static electric properties, from the dipole moment to the second-hyperpolarizability tensor γ, of the 3-membered, isoelectronic ring molecules, fluorene (FL), carbazole (CR), and dibenzofuran (DBF), have been calculated at various levels of approximation. The electron correlation effects have been included at the coupled-cluster (CC) level, using CCSD and CC2 versions of the method. DFT calculations with the CAM-B3LYP functional have also been performed, and the results are compared to the CC values. The electric property-tailored Pol basis set and its more compact Z3Pol version have been employed in all static calculations. Differences between dipole polarizability values computed at the P…
Antineutrino monitoring of spent nuclear fuel
2016
Military and civilian applications of nuclear energy have left a significant amount of spent nuclear fuel over the past 70 years. Currently, in many countries world wide, the use of nuclear energy is on the rise. Therefore, the management of highly radioactive nuclear waste is a pressing issue. In this letter, we explore antineutrino detectors as a tool for monitoring and safeguarding nuclear waste material. We compute the flux and spectrum of antineutrinos emitted by spent nuclear fuel elements as a function of time, and we illustrate the usefulness of antineutrino detectors in several benchmark scenarios. In particular, we demonstrate how a measurement of the antineutrino flux can help to…
Luminescent TOP Nanosensors for Simultaneously Measuring Temperature, Oxygen, and pH at a Single Excitation Wavelength
2019
Two nanosensors for simultaneous optical measurements of the bioanalytically and biologically relevant analytes temperature (“T”), oxygen (“O”), and pH (“P”) have been designed. These “TOP” nanosensors are based on 100 nm-sized silica-coated polystyrene nanoparticles (PS-NPs) doped with a near-infrared emissive oxygen- and temperature-sensitive chromium(III) complex ([Cr(ddpd)2][BPh4]3, CrBPh4) and an inert reference dye (Nile Red, NR or 5,10,15,20-tetrakis(pentafluorophenyl) porphyrin, TFPP) and are covalently labeled with pH-sensitive fluorescein isothiocyanate (FITC). These emitters can be excited at the same wavelength and reveal spectrally distinguishable emission bands, allowing for r…
Determination of the chemical warfare agents Sarin, Soman and Tabun in natural waters employing fluorescent hybrid silica materials
2017
[EN] A novel mesoporous silica material containing boron-dipyrromethene (BODIPY) moieties (I) is employed for the detection of nerve agent simulants (NASs) and the organophosphate nerve or chemical warfare agents (CWAs) Sarin (GB), Soman (GD), and Tabun (GA) in aqueous environments. The reactive BODIPY dye with an optimum positioned hydroxyl group undergoes acylation reactions with phosph(on)ate substrates, yielding a bicyclic ring. Due to aggregation of the dyes in water, the sensitivity of the free dye in solution is very low. Only after immobilization of the BODIPY moieties into the silica substrates is aggregation inhibited and a sensitive determination of the NASs diethyl cyanophosphon…
The first example of cofacial bis(dipyrrins)
2016
International audience; Two series of cofacial bis(dipyrrins) were prepared and their photophysical properties as well as their bimolecular fluorescence quenching with C-60 were investigated. DFT and TDDFT computations were also performed as a modeling tool to address the nature of the fluorescence state and the possible inter-chromophore interactions. Clearly, there is no evidence for such interactions and the bimolecular quenching of fluorescence, in comparison with mono-dipyrrins, indicates that C-60-bis(dipyrrin) contacts occur from the outside of the "mouth" of the cofacial structure.
Dual role of silver in a fluorogenic N-squaraine probe based on Ag(i)–π interactions
2021
In the presence of Ag(I), the monoanion of cyano-N-squaraine (I) generates an intense fluorescence turn-on response. Experimental evidence and DFT calculations reveal a sequence of deprotonation-coordination events in which the Ag(I) ions play a dual role as a Lewis acid and coordinating metal. The observed effect is highly selective for Ag(I) compared to other metals.
Harnessing Fluorescence versus Phosphorescence Ratio via Ancillary Ligand Fine-Tuned MLCT Contribution
2016
A series of gold(I) alkynyl-diphosphine complexes (XC6H4C2Au)PPh2—spacer—PPh2(AuC2C6H4X); spacer = —C2(C6H4)nC2— (A1, n = 2, X = CF3; A2, n = 2, X = OMe; A3, n = 3, X = CF3; A4, n = 3, X = OMe), —(C6H4)n— (B5, n = 3, X = OMe; B6, n = 4, X = OMe) were prepared, and their photophysical properties were investigated. The luminescence behavior of the titled compounds is dominated by the diphosphine spacer, which serves as an emitting ππ* chromophore. The complexes exhibit dual emission, comprising low and high energy bands of triplet (phosphorescence) and singlet (fluorescence) origins, respectively. The electron-donating characteristics of ancillary groups X significantly affect the LLCT/MLCT c…
Recent progress in the application of fluorinated chiral sulfinimine reagents
2018
Abstract The development of synthetic methodology allowing for a strategic incorporation of fluorine into target compounds is in a high demand in many areas of the chemical and pharmaceutical industries. In this regard, application of fluorinated chiral sulfinimine reagents, in particularly, N-tert-butylsulfinyl-3,3,3-trifluoroacetaldimine, is one of the most general and practical approaches for preparation of compounds containing pharmacophoric fluoro-amino-keto/hydroxy moieties. This article provides a timely and comprehensive overview of the recent synthetic applications of fluorinated chiral sulfinimine reagents for asymmetric synthesis of fluoro-containing polyfunctional amino-compound…
Synthesis of substituted piperidines by enantioselective desymmetrizing intramolecular aza-Michael reactions.
2018
An organocatalytic enantioselective intramolecular aza-Michael reaction has been described for the first time in a desymmetrization process employing substrates different from cyclohexadienones. By using 9-amino-9-deoxy-epi-hydroquinine as the catalyst and trifluoroacetic acid as a co-catalyst, a series of enantiomerically enriched 2,5-and 2,6-disubstituted piperidines have been obtained in good yields and with moderate diastereoselectivity. Depending on the catalyst/co-catalyst loading ratio, either the major or the minor diastereoisomer of the final piperidine products was achieved with high levels of enantioselectivity. Finally, some mechanistic insights have been considered by means of …
Effect of quaternary ammonium salts on spectral properties of zinc octacarboxyphthalocyanine
2020
Abstract The paper presents results of the research on the influence of quaternary ammonium salts on UV–vis absorption and emission spectra of zinc octacarboxyphthalocyanine (ZnPcOC). Quaternary ammonium salts which show biological activity play a crucial role. In ZnPcOC solutions with a proper concentration of tetrabutylammonium salts (TBAX), a strong bathochromic shift band (λmax = 760 nm – “R” band) showing red fluorescence appears in time. The presence of tetrabutylammonium salt causes pH increase and, consequently, a gradual dissociation of carboxyl groups in ZnPcOC molecule. It seems that –COO— anions present in the ZnPcOC complex can interact with tetraalkylammonium cations, causing …