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Studies on Thioxanthone and Thiepinone

Project:

Experimental and Computational Studies on Thioxanthone and Thiepinone

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Team:

Dr. Stephen Cooke, UNT Dept. of Chemistry
Dr. Ceila Flores-Feist, UTB Dept. of Chemistry and Environmental Sciences
Mr. Alan Garcia, UTB Dept. of Chemistry and Environmental Sciences
Dr. Wei Lin, UTB Dept. of Chemistry and Environmental Sciences
Dr. Justin Moore, UTB Dept. of Chemistry and Environmental Sciences
Mr. Agapito Serrato III, UTB Dept. of Chemistry and Environmental Sciences
Dr. Jack Southard Del Mar College, Natural Sciences Dept.

Description:

The molecular geometry and vibrational frequencies of Thioxanthone and Thiepinone were calculated using the Hartree-Fock and the B3LYP density functional method (DFT) with 6-311++G(d,p) besis set. The optimized geometrical parameters for Thioxanthone by DFT calculations were in good agreement with the experimental values. The calculated structure is planar whereas the structure from electron diffraction is tilted by about 11º. We will meaure the rotational spectrum of Thioxanthone using the microwave spectrometer at University of North Texas to determine its structure. The comparison of the experimental vibrational frequencies of Thioxanthone with the calculated results indicates that B3LYP is a superior method for the calculation of vibrational frequencies. The molecular structure of Thiepinone was calculated for the first time. Thiepinone will be synthesized to study its infrared spectrum. The calculated vibrational frequencies of Thiepinone will be compared with the experimental values. We will expand the study to the corresponding sulfoxides and sulfones of Thiepinone. These compounds are of potential pharmacological interest.

We are looking for undergraduate research students so if you want to come by and see what we do then feel free to contact us.

Contact:

Dr. Ceila Flores-Feist
Dr. Wei Lin
Dr. Justin Moore

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