Combined experimental and theoretical studies on 4-(2-hydroxy-3-morpholin-4-yl-propoxy)-chromen-2-one

The FTIR, UV-Vis and NMR spectra of 4-(2-hydroxy-3-morpholin-4-yl-propoxy)-chromen-2-one (4-HMPC) have been recorded and analyzed. The optimized geometry and harmonic vibrational frequencies of 4-HMPC were obtained by the Hartree-Fock (HF) and density functional theory (DFT) using B3LYP functional with 6-311++G basis set. The H-1 and C-13 NMR chemical shifts were calculated by the GIAO method in chloroform. The absorption spectra of 4-HMPC were computed in ethanol and water solutions using TD-B3LYP/6-311++G(d,p) approach. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the molecule. The results obtained from the studies of HOMO and LUMO were used to calculate the conceptual-DFT-based global reactivity descriptors such as electronic chemical potential, electronegativity, chemical hardness, global softness and electrophilicity index of the compound.