A new pyrazine carboxyl derivative and its two d10 metal coordination polymers: Syntheses, characterization, DFT and property

Abstract

A new pyridazine carboxyl derivative, 1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyrida zine-3-carboxylic acid (C13H10N2O5, Mr = 274.06, abbreviate as H2(3-PDCA)) has been synthesized by ethyl 3-aminobenzoate, its structure was determined by 1H NMR, 13C NMR, FT-IR and X-ray single crystal analysis. According to density functional theory, the reaction sites of title molecule were visualized in molecular electrostatic potential maps plot. Meanwhile, two d10 metal coordination polymers had been constructed by title molecule under solvothermal conditions: [Cd(H2O)(3-PDCA)·2H2O]n (SNUT-10) and {[Zn3(H2O)10(3-PDCA)2][Zn(H2O)2(3-PDCA)2]·8H2O}n (SNUT-11). Single crystal X-ray analysis demonstrates that SNUT-10 features a 2D structure with ligands and metal atoms alternated. SNUT-11 exhibits an 2D unusual double layer architecture. In addition, the fluorescence properties of coordination polymers in the solid state were also investigated at room temperature.