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Can I read Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations on EtoBox?
Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations by R.L. Araújo; J.X. Lima Neto; J.M. Henriques; R.M. Tromer; C.A. Barboza; J.I.N. Oliveira; U.L. Fulco is a Physics and Astronomy article available to read on EtoBox.
What is Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations about?
We performed first-principle calculations based on density functional theory to investigate structural, electronic, optical, vibrational, and thermodynamic properties of the dopamine hydrochloride and Levodopa hydrochloride crystals. Our results showed a good agreement between the optimized structures and those determined previously by X-ray diffraction. The theoretical band gap of dopamine hydrochloride crystal was found to be indirect, whereas Levodopa hydrochloride showed a direct band gap. The calculated optical absorption of both crystalline structures occurs in the UV region, showing greater sensitivity to electromagnetic radiation with an energy of approximately 6 eV, and dielectric constant equal to 2.13 (2.15) for dopamine (Levodopa).
Who reads Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- R.L. Araújo; J.X. Lima Neto; J.M. Henriques; R.M. Tromer; C.A. Barboza; J.I.N. Oliveira; U.L. Fulco
- Publisher
- Elsevier BV
- Published
- 2020
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)