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Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

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Abstract

Drug delivery clusters based on nanocages recently have been the most capable to study. Adipic acid (ADPA) interaction mechanism over nanocages of X(Al/B)12Y(N/P)12 was investigated. We analyzed various electronic, chemical, and spectroscopic properties with nanocages of the adsorbed ADPA molecule. Adsorption energies were calculated to study the adsorption of ADPA with nanocages. Raman enhanced surface scattering is used to track the drug as an effective approach to vibrational spectroscopy. Detection of the drug has been investigated using the SERS properties of nanocages. Title drug acts as a donor of electrons and adsorbs at the electrophilic site of nanocages. Variations in chemical descriptors to recognize the sensing property of ADPA-nanocages are also noted. Analysis of various properties explains enhancement which makes it possible to detect the drug in other products.

Graphical abstract

• Interaction of adipic acid with fullerene-like metal nanocages

• Enhancement of spectral properties

• Changes in charge transfer values in nanocage-drug system

• Docking studies identify the drug delivery property

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Data availability

Data is available on request to the authors.

Code availability

The calculations have been carried out using Gaussian09 and Gaussview version provided by Gaussian Inc.

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Funding

This research was funded by the Deanship of Scientific Research at Princess Nourah bint Abdulrahman University through the Fast-track Research Funding Program.

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Authors and Affiliations

  1. Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

    Jamelah S. Al-Otaibi

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

    Y. Sheena Mary & Y. Shyma Mary

  3. Faculty of Education, Math. and Sci. Edu., Sivas Cumhuriyet University, 58140, Sivas, Turkey

    Goncagül Serdaroglu

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  1. Jamelah S. Al-Otaibi
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All authors, Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary, and Goncagül Serdaroglu, contributed to the study conception and design, material preparation, and data collections and analysis.

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Correspondence to Y. Sheena Mary.

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Al-Otaibi, J.S., Mary, Y.S., Mary, Y.S. et al. Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations. J Mol Model 27, 113 (2021). https://doi.org/10.1007/s00894-021-04742-z

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