Abstract
In this study, the molecular structure and vibrational and electronic transition spectra and 1H and 13C NMR chemical shift values (gas phase and in chloroform solvent), HOMO–LUMO analysis, molecular electrostatic potential (MEP), thermodynamic properties and Mulliken atomic charges of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one molecule, C20H22O2, which has many biological activities have been calculated using the DFT/B3LYP method with 6-311++G(d,p) basis set in the ground state. The obtained results indicate a good harmony among the calculated and the experimental FT-IR, Raman, UV–vis. (in methanol solvent) and 1H and 13C NMR (in chloroform-d solvent) spectra of the mentioned compound.
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