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

Jamelah S Al-Otaibi¹, Y Sheena Mary², Y Shyma Mary³

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

Journal of Molecular Modeling

|March 25, 2021

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. • 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.

Keywords:

Adipic acid DFT Docking Nanocages SERS

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