A hybrid density functional theory (DFT) and ab initio study of α-Acyloxycarboxamides Derived from Indane-1, 2, 3-trione

Abstract- α-acyloxycarboxamides are synthesized from three component Passerini reaction between indane-1,2,3-trione, isocyanides, and thiophenecarboxylic acids in quantitative yields. The structures of the final products were confirmed by IR, 1H and 13C NMR spectroscopy, mass spectrometry, and elemental analysis. The B3LYP/HF calculations for computation of 1H and 13C NMR chemical shifts have been carried out for the title compounds at the 6-311+G** and 6-311++G** basis set levels within GIAO and CSGT approaches by DFT and HF methods. Predicted 1H and 13C NMR chemical shifts have been assigned and compared with experimental 1H and 13C NMR spectra and they are supported each other.