Experimental and Theoretical Investigations of Molecular Structure and Vibrational Frequencies of Hypericin Molecule
Journal Title: Cumhuriyet Science journal - Year 2017, Vol 38, Issue 4
Abstract
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.
Authors and Affiliations
Tuba ÖZDEMİR, Halil GÖKÇE
Keywords
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