Iranian Journal of Chemistry

Iranian Journal of Chemistry

Calculation of structural and electronic properties of the reaction of adamantane with fullerene complex C24 doped with boron and nitrogen

Document Type : Original Article

Authors
Forough Soleimani Alawijah 1
Fereshteh Naderi 2
Gita Bagheri 3
1 Department of Medicinal Chemistry, Shahryar Branch, Islamic Azad University, Shahriar, Iran
2 Department of Chemistry, Shahr Quds Branch, Islamic Azad University, Tehran, Iran
3 Department of Chemical Engineering, Shahryar Branch, Islamic Azad University, Shahriar, Iran
10.22036/cr.2024.466746.1250
Abstract
Replacing carbon with a heteroatom in the structure of a fullerene makes it possible to obtain compounds with adjustable and functional properties. In this research, the interaction between the drug adamantane and C24 fullerene nanostructure doped with boron and nitrogen was investigated theoretically. The effects of electronic destabilization on the structural, electronic and reactivity properties of adamantane in the presence of fullerene nanostructures were studied using DFT quantum mechanical calculations at B3LYP computational theoretical levels. Electronic and dynamic behavior was performed through NBO (Natural Bond Orbital Analysis) to calculate the effects of electronic transfers caused by stereoelectronic interactions and also dipole interactions. Orbital populations, the role of electron transfers, the energy of electron donor and acceptor orbitals, Mulliken atomic charge density on the nanostructure in the reaction with the drug and structural parameters were investigated. In order to determine the electronic behavior and reactivity of dipole moments, electron energies, energy gap of orbitals (LUMO-HOMO), electron chemical potential (μ) and chemical hardness (η), Mulliken electronegativity (χ) were calculated. The values of Gibbs free energy changes (ΔG), enthalpy changes (ΔH) and entropy changes (ΔS) of the optimal drug-nano complex are respectively: -5.823, -4.152, -0.048 kcal/mol. Changes in structural parameters are also It can be one of the ways to justify the physical absorption reaction through electronic transfers between two systems, and the results showed that it is possible to modify the fullerene nanostructure as an effective adsorbent for adamantane drug absorption

Graphical Abstract

Calculation of structural and electronic properties of the reaction of adamantane with fullerene complex C24 doped with boron and nitrogen
Keywords
"Adamantane"
"adsorption energy"
"fullerene nanostructure"
"electron density functional theory"
"B3LYP computational theoretical levels."

Subjects

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  • Receive Date 11 July 2024
  • Revise Date 02 November 2024
  • Accept Date 09 November 2024