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DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

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Abstract

Using density functional theory, the adsorption of valproic acid onto the surface of fullerene-like nanocages was investigated. Valproic acid interacts with the nanocages through the carboxylic group with energies of − 144.14, − 109.71, − 105.22, and − 84.96 kcal/mol. The frontier molecular orbital (FMO) energy levels were considerably altered upon adsorption, resulting in a reduction in energy gap and increase in electrical conductivity. This suggests that nanocages could be used as sensors as well as options for drug administration in biological systems. Solvation effects in water are also reported.

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Acknowledgements

The authors express their gratitude to Princess Nourah Bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R13), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia

    Jamelah S. Al-Otaibi

  2. Thushara, Neethinagar-64, Pattathanam, Kollam, Kerala, India

    Y. Sheena Mary & Y. Shyma Mary

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  1. Jamelah S. Al-Otaibi
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Jamelah S. Al-Otaibi: software, supervision, manuscript preparation and data analysis. Y. Sheena Mary: supervision, manuscript preparation, conceiving the problem and data analysis. Y. Shyma Mary: manuscript preparation, conceiving the problem, and data analysis and correction.

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Correspondence to Jamelah S. Al-Otaibi.

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Al-Otaibi, J.S., Mary, Y.S. & Mary, Y.S. DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects. J Mol Model 28, 98 (2022). https://doi.org/10.1007/s00894-022-05088-w

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