Experimental and Theoretical Investigations of Molecular Structure and Vibrational Frequencies of Hypericin Molecule

In the present study, vibrational analysis of hypericin molecule was experimentally performed using FT-IR spectroscopy. The molecular structure, geometric parameters, vibrational wavenumbers, molecular electrostatic potential and the highest and the lowest occupied molecular orbital analyses of hypericin molecule were theoretically obtained with Density Functional Theory. The vibrational wavenumbers were consistent with literature and the experimental data obtained in the current study.