The molecular structure, spectroscopic features and electronic properties of tioxolone under the external electric field

Abstract

It is very helpful to understand the properties of molecules by studying a series of physical and chemical changes in molecules under an external electric field (EEF). Tioxolone is an important bioactive compound for its wide applications in the medical field. In this work, density function theory calculations combined with EEF were used to investigate the structure, spectra and electronic properties of tioxolone. The calculated results indicate that the bond lengths, bond angles, total energy, dipole moment, charge and aromaticity of tioxolone change under EEF. As EEF increases, the energy gap of tioxolone gradually reduces and makes it easier to participate in chemical reactions. Under the effect of EEF, the infrared and UV-Vis spectra show vibrational stark effect, which causes a redshift or blueshift of the frequency. These results help to understand the effect of EEF on structures and electronic properties for tioxolone, which will further provide effective guidance for the various application of tioxolone.

Keywords: Density functional theory; External electric field; Spectra; Structure; Tioxolone.