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DFT study of sertraline hydrochloride antidepressant drug

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A Correction to this article was published on 24 April 2023

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Abstract

Context

The global reactivity and molecular stability of sertraline hydrochloride (SHCl) are predicted for chemical and photo-biological applications. SHCl has a wide indirect HOMO–LUMO gap of about 4.77 eV. The p orbital states of nitrogen and chlorine atoms play the main role in HOMO and LUMO energy levels. Maximum optical transitions are observed at the energy range of 4.96 to 5.64 eV. The main reflectivity occurs at the ultraviolet energy range of 5.51 to 6.16 eV. Obtained high absorption in the ultraviolet region is in good agreement with experiments. It is found that SHCl can be used in new antidepressant drugs.

Methods

Optoelectronic properties of SHCl was performed using density functional theory (DFT) calculations as implemented in WIEN2k package. The generalized gradient approximation (GGA) and the Modified Becke and Johnson (mBJ) potential are used for calculation of the exchange–correlation potentials.

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Data availability

Not applicable.

Code availability

DFT calculations were performed using WIEN2k package.

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Acknowledgements

The authors are grateful to P. Blaha (Vienna University of Technology, Austria) for his technical assistance in using the WIEN2k code.

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Authors and Affiliations

  1. Department of Physics, Hakim Sabzevari University, Sabzevar, 96179–76487, Iran

    H. A. Rahnamaye Aliabad, Maliheh Azadparvar & Z. Choopani

  2. Department of Chemistry, Hakim Sabzevari University, Sabzevar, Iran

    B. Mahdavi & R. Golestani

Authors
  1. H. A. Rahnamaye Aliabad
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  2. B. Mahdavi
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  3. Maliheh Azadparvar
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  4. R. Golestani
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  5. Z. Choopani
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Contributions

All authors contributed to the study’s conception and design. H. A. Rahnamaye Aliabad, B. Mahdavi, and Maliheh Azadparvar wrote the main manuscript text. R. Golestani and Z. Choopani have performed DFT calculations and they have prepared all of the figures. All authors reviewed the manuscript.

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Correspondence to H. A. Rahnamaye Aliabad.

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Aliabad, H.A.R., Mahdavi, B., Azadparvar, M. et al. DFT study of sertraline hydrochloride antidepressant drug. J Mol Model 29, 144 (2023). https://doi.org/10.1007/s00894-023-05540-5

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