Novel cocrystal of N-phthaloyl-β-alanine with 2,2–bipyridyl: Synthesis, computational and free radical scavenging activity studies

摘要

AbstractIn the present work a novel cocrystal adduct ofN–phthaloyl–β–alanine and 2,2–bipyridyl as compound1with molecular formulaC16H13N3O4was synthesized by slow evaporation process of the ethanoic solution containing these two moieties. In followings, the crystal structure and photophysical properties of1was characterized by single X-ray crystal analysis, FTIR, and UV–Vis spectra. The thermal behavior was analyzed by the Thermogravimetric/Differential Thermal Analyzer (TG-DTA). The cocrystal belong to monoclinic crystallographic system with space groupP21/n, Z?=?4. DPPH radical scavenging activity of the title cocrystal is slightly higher than coformer with lower IC50value. Finally, using DFT calculations executed at hybrid B3LYP/6–311+G (d,p) level of theory the geometric and electronic structures of the crystalline network ofC16H13N3O4(1), studied. Inter-molecular conventional OH?N as well as the non-conventional CH?O hydrogen bonds (HB