Let¡¯s face it, organic chemistry can seem difficult to learn, Category: pyridine-derivatives, Especially from a beginner¡¯s point of view. Like 220000-87-3, Name is 4-Chloro-N-methylpicolinamide, molecular formula is pyridine-derivatives, belongs to pyridine-derivatives compound. In a document, author is Wang, Haiyan, introducing its new discovery.
Theoretical exploration for recognition mechanism of two similar coumarin-based probes on Hg2+ and Cu2+
Two coumarin-based fluorescent probes with two or one pyridine groups, denoted as L1 and L2, were synthesized, which exhibited quick identification of Hg2+ and/or Cu2+ in water medium, respectively. In order to explore the difference in recognition performance caused by structure and to guide the structural tuning in the experiments, optimized structures, Natural Bond Orbital (NBO) atomic charges, Wiberg bond index (WBI), HOMO-LUMO gaps and complexation energies between probes and center cation were calculated by density functional theory (DFT) methods using BP86 with 6-31(d-p) and lanL2DZ basis sets. Combining the calculated parameters of different coordination positions and coordination numbers of Hg2+ and Cu2+ complexes with the experimental results, the most likely coordination modes are inferred, which provides the beneficial guidance for designing probes rationally.
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Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem