Solvent Effect on the Molecular Structure, Chemical Reactivity and Spectroscopy Properties of Z-Ligustilide: A Main Active Component of Multitude Umbelliferae Medicinal Plants

In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and firsthyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solvents participates on the structures and spectroscopic properties of Z-Ligustilide.NBO analysis was used to examining of the hybridation of atoms, atomic charges and their second order stabilization energy within the molecule.