Synthesis, experimental, theoretical characteristics and biological activities of 4-coumarin 4-methylbenzoate

In this study, the 4-coumarinyl 4-methyl benzoate (I) molecule was characterized both experimentally and theoretically by using quantum chemical calculations and spectral techniques. Firstly, the molecular geometries, optimized geometric parameters such as bond lengths, bond angles and dihedral angles and Mulliken atomic charges were calculated by means of structure optimizations based on the DFT method with 6-31G(d) as a basis set. The vibrational frequencies were calculated using the same method and were compared with experimental FT-IR spectra. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of (I) were calculated using the gauge-including atomic orbital (GIAO) method and compared with available experimental data. Furthermore, the electronic properties such as HOMO–LUMO energies, ionization energy, electron affinity, chemical hardness and chemical softness were calculated by using the DFT method. Finally antimicrobial activities of the compound were investigated.