Spectroscopic and TDDFT investigation of highly selective fluoride sensors by substituted acyl hydrazones

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

“…This indicates that the excited state was less stable than the ground state, as expected. The free energies of the excited and ground states were − 3.69 and − 2.89 eV, respectively [ 16 , [38] , [39] , [40] ]. The electron-accepting power of the ground state was higher than that in the excited state, whereas the electrodonating power of the excited state is significantly higher than that of the ground state.…”

Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide

“…Inter and intra molecular interaction between the bonds of atoms was investigated from NBO analysis [28,[47][48][49]. The donor-acceptor interactions of the titled molecule DIDA were calculated from B3LYP/GENSEP basic set level with help of second-order perturbation theory are shown in table.S2 [50].…”

On‐Site Detection for Hazardous Materials in Chemical Accidents

“…Interestingly, a novel fiber‐optic probe‐coated SiO 2 sol–gel has been developed for quantifying the concentration the HF acid in aqueous solutions relying on reflection‐based localized surface plasmon resonance (Figure 1(b)). 49 Furthermore, the design of functionalized receptors serving fluoride ions sensor, as well as fluoride‐selective chemo‐sensors, such as naproxen‐derived Schiff‐base, 50 hydrazide organogelator, 51 hydrazone, 52 and acyl hydrazone 53 have gained great interest. Importantly, various recent researches have not only focused on sol–gel‐based probes and receptors but also on nanomaterials such as Fe(III)‐oxidized graphitic carbon nitride nanosheets for fluoride ion detection 54 …”