Thyroxine: A Theoretical Study of the Vibrational and Electronic Properties

Authors

  • Ricardo V. K. Rizzon Departamento de Física, Univerisdade Federal de Juiz de Fora
  • Zélia Maria Da Costa Ludwig Departamento de Física, Universidade Federal de Juiz de Fora
  • Ricardo V. K. Rizzon
  • Lucas Modesto da Costa Departamento de Física, Universidade Federal de Juiz de Fora
  • Valdemir Ludwig Departamento de Física, Universidade Federal de Juiz de Fora

DOI:

https://doi.org/10.34019/2674-9688.2020.v3.30941

Keywords:

Thyroxine, density functional theory, Raman

Abstract

Through this work, we systematically studied the structural, vibrational and electronic properties of the fundamental state of the isolated thyroxine(3,5,3’,5-tetraiodothyronine). The minimum energy structures and properties were obtained using the Density Functional Theory (DFT). Our simulation results were compared with experimental results, including infra-red and Raman spectroscopy with an emphasis on the properties of iodine atoms. The UV-vis spectrum calculated in this work is the first result of this model for the thyroxine molecule.

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Published

2020-11-28