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• W3102605213 endingPage "121851" @default.
• W3102605213 startingPage "121851" @default.
• W3102605213 abstract "In the present article, the surface modification of graphene by coupling with electron deficient nitroaryl radicals (NO2-Ar•) under microwave irradiation was reported. The NO2-Ar• species were generated insitu by reaction of nitroaniline derivatives with isoamyl nitrite as a diazotization agent, followed by decomposition of nitroaryl diazonium intermediates. The nitrogen-rich graphene flakes prepared by this procedure were characterized by energy dispersive X-ray (EDX) and elemental map. The morphology of graphene before and after surface modification was studied by scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman and Fourier transform infrared (FT-IR) spectroscopy. Additionally, density functional theory (DFT) calculations were carried out to investigate the optimized geometry, structural parameters, molecular orbitals, density of states (DOS), Raman, infrared (IR) and carbon-13 nuclear magnetic resonance (13C NMR) of graphene modified by a variety of NO2-Ar• species. Energy decomposition analysis (EDA) was performed for evaluating the contribution of dispersion, polarization, electrostatic and exchange energies to the interaction energy of nitroaryl radicals with graphene. Results showed that the surface modification of graphene by coupling with nitroaryl radicals leads to the significant changes in the morphological, structural, electronic, conductive and spectral properties of graphene. Moreover, the bonding nature between nitroaryl radicals and graphene is covalent." @default.
• W3102605213 created "2020-11-23" @default.
• W3102605213 creator A5016163163 @default.
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• W3102605213 date "2021-02-01" @default.
• W3102605213 modified "2023-09-26" @default.
• W3102605213 title "Surface modification of graphene by coupling with electron deficient radicals" @default.
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• W3102605213 doi "https://doi.org/10.1016/j.jssc.2020.121851" @default.
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