First-principles study of the physical properties and Hirshfeld surface analysis of the antidepressants duloxetine and sertraline
The structural, electronic, optical, and vibrational properties of the antidepressant drugs duloxetine and sertraline were investigated through first-principles calculations using the density functional theory approach; in addition, the Hirshfeld surface was analyzed. Duloxetine had an indirect band gap of 3.37 eV, while for sertraline, a direct band gap of 4.27 eV was obtained. Duloxetine and sertraline have optical absorption in the UV region and static dielectric constants of 1.86 and 1.51, respectively. The IR and Raman spectra were analyzed, and the vibration modes were assigned to the functional groups, showing good agreement with the results in the literature.
Authors
- Jonas Ivan Nobre Oliveira (ORCID: https://orcid.org/0000-0003-1646-921X)
- L. R. da Silva (ORCID: https://orcid.org/0000-0002-6875-1965)
- Vinícius Manzoni (ORCID: https://orcid.org/0000-0001-6779-3648)
- Umberto L. Fulco (ORCID: https://orcid.org/0000-0002-4528-9878)
- M. L. Lyra (ORCID: https://orcid.org/0000-0002-8933-1847)
- E.L. Albuquerque (ORCID: https://orcid.org/0000-0002-1022-1048)
- Alberto Torres (ORCID: https://orcid.org/0000-0003-0180-4089)
- José Xavier Neto (ORCID: https://orcid.org/0000-0001-6428-811X)
- R. L. Araújo (ORCID: https://orcid.org/0000-0002-3021-9439)
Institutions
- Universidade de São Paulo (BR)
- Universidade Federal do Rio Grande do Norte (BR)
- Universidade Federal de Alagoas (BR)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2024-12-18
- DOI
- https://doi.org/10.1103/physrevb.110.245130
- Primary Topic
- Treatment of Major Depression
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- Fundação de Amparo à Pesquisa do Estado de Alagoas
- Conselho Nacional de Desenvolvimento Científico e Tecnológico