Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives

Some 2H-chromen-2-one and imine derivatives have been synthesized through a one-pot condensation of aldehydes, diethyl malonate, amine compounds. The compounds obtained characterized using FTIR, NMR, GC-MS, elemental analysis. single-crystal X-ray structure 3-[piperidine-1-carbonyl]-2H-chromen-2-one (2) has presented. Compound 2, recrystallized in the monoclinic space C2/c (no. 15), = 16.654(15) Å, b 8.789(7) c 18.460(18) β 102.89(5)°, V 2634(4) Å3, Z 8, T 296(2) K, μ(MoKα) 0.091 mm-1, Dcalc 1.298 g/cm3, 17626 reflections measured (4.528° ≤ 2Θ 57.446°), 3321 unique (Rint 0.0313, Rsigma 0.0257) which were used all calculations. final R1 was 0.0441 (I > 2σ(I)) wR2 0.1329 (all data). experimental bond lengths, angles, other topological properties compound 2 compared with DFT calculated results, comparison showed good agreement each varying level deviations. energy levels HOMO LUMO, as well global chemical reactivity descriptors representative A discussion Hirshfeld surface analysis carried out to provide insight into its structural properties.