DFT/NBO Analysis of Interaction between 4-hydroxycoumarin and Single Walled Carbon Nanotubes in Pistachio
الموضوعات :
1 - Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran
الکلمات المفتاحية: Density functional theory (DFT), single-walled carbon nanotubes, Energetic materials, 3-acetyl-6-methyl -4-hydroxy- Coumarin,
ملخص المقالة :
Fruits, vegetables, oils, coffee, nuts, and tea contain coumarin. The scientific attraction of coumarins is attributed to their pharmacological activity. In this study, density functional theory (DFT) calculations were performed in the B3LYP/6-31G(d) level of theory to evaluate the potentialities of single-walled carbon nanotubes (SWCNT) as a carrier for 3-acetyl-6-methyl-4-hydroxy-coumarin. The natural bond orbital (NBO) analysis suggested that the functionalized nanotube plays the role of an electron donor and 3-acetyl-6-methyl -4-hydroxy- coumarin molecule acts as an electron acceptor at the SWCNT -coumarin complex. Variations of density and dipole moment values of coumarin after interaction were studied. Also, the frontier orbital energies, HOMO-LUMO gap, chemical hardness (η), electrophilicity index (ω), charge transferred (ΔNmax) and chemical potential (μ) were computed. Pure coumarin is less conductive and smoother than SWCNT -coumarin. Our results show efficient coumarin loading with the interaction energy of -1.19 eV. NBO analysis shows that the occupied orbitals in the coumarin and the unoccupied orbitals in the nanotube overlap.
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