Abstract
In this study, we synthesized some propiolate esters derivatives via Steglich esterificationand investigated utilized experimental and theoretical calculations. The esterification of propiolic acid with different alcohols were utilized by DCC and DMAP catalyst. The observed esters were characterized via 1HNMR, 13CNMR, and GC mass. The investigated esters were synthetizedto through reaction mechanism and studied their system via global and local philicity indices, and then all obtained products were optimized using DFT/B3LYP/6–311+G* level of theory then were computed for frontier molecular orbital (FMO), molecular electrostatic potential (MESP), local orbital locator (LOL) and the electron localization function (ELF), global philicity indices, and Fukui function analysis. Furthermore, the computed NMR, FT-IR and UV–Vis analyses were compared with the experimental data.
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