Grafting of Aryl Radicals onto Surfaces—A DFT Study

Berisha, Avni; Seydou, Mahamadou

doi:10.1007/978-3-031-04398-7_6

Cited by 7 publications

(8 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is also seen to be the case for the BN bonding that exists between the tetragonal rings (atoms N 4 -B 24 ). These induced structural alterations caused by radical grafting have previously been documented in gold clusters and other materials 25 , 41 . The bond between the grafted B24 atom of the B 12 N 12 nanocage cluster and the C atoms of aryl or alkyl groups is close to the previously reported experimental value for B–C bond of d (B-C) = 1.534 ± 0.01 Å indicating that these moieties are strongly covalently bound to the clusters surface 42 .…”

Section: Resultsmentioning

confidence: 64%

“…We investigated the reactions that the aryl radicals (phenyl and nitrophenyl) and the alkyl radical (hexyl) had with the B 12 N 12 nanocage cluster. It has been previously confirmed that the Bond Dissociation Energy (BDE) is a significant parameter that can be used to evaluate the strength of the interface while the grafting process is taking place 25,26,41,[43][44][45][46] .…”

Section: Resultsmentioning

confidence: 99%

“…DFT simulations were used to explore the diazonium-modified graphene with different functional groups from a theoretical approach. The results show that diazotization, a chemical modification of graphene, has a major influence on its properties, opening up a wide variety of possibilities in microelectronics, energy storage and conversion devices, and electrocatalysis 27 , 28 . The surface modification of graphene was explored, and it was shown that their binding is covalent when the coupling is done via electron deficient nitroaryl radicals formed by diazonium intermediate breakdown 29 .…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

Berisha

2023

Sci Rep

View full text Add to dashboard Cite

Carbon nanocage structures such as fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions have been reported since the discovery of C60, and they offer tremendous promise for investigating materials of low dimensions in an isolated environment. Boron Nitride (BN) nanomaterials such a: nanotubes, nanocapsules, nanoparticles, and clusters have been described in several studies and are predicted to be useful as electronic devices, high heat-resistance semiconductors, nanocables, insulator lubricants, and gas storage materials. The interaction, and electronic of octahedral B12N12 nanocage cluster covalently modified from the attachment of alkyl and aryl radicals were analyzed using Density Functional Theory calculations. The work discusses for the first time to our knowledge the complete investigation of the impact of the grafted aryl and alkyl groups on the electronic, bang gap, and density of states on the B12N12. Furthermore, this is the first complete description of these radicals attaching to a surface of B12N12 nanocage cluster.

show abstract

Section: Resultsmentioning

confidence: 64%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

Berisha

2023

Sci Rep

View full text Add to dashboard Cite

show abstract

“…The results of the vibrational analysis demonstrated that the place on the potential energy surface with the lowest amount of energy was the minimal point (Berisha et al, 2017;Berisha 2021). The interaction energies were estimated from equations described previously (Hsissou et al, 2020a;Berisha 2021;Berisha and Seydou 2022).…”

Section: Dft Calculationmentioning

confidence: 99%

“…The MC calculations were performed in the simulation box filled with a Pb(II) ion and 1,250 water molecules. The commonly employed universal force field was used for the simulation calculations (Hsissou et al, 2020b;Berisha and Seydou 2022).…”

Section: Monte Carlo and Molecular Dynamicsmentioning

confidence: 99%

Optimization of the adsorption of lead (II) by hydroxyapatite using a factorial design: Density functional theory and molecular dynamics

Hammari

Hamed²,

Azzaoui³

et al. 2023

Front. Environ. Sci.

View full text Add to dashboard Cite

Hydroxyapatite (HAp) synthesized through a wet chemical procedure was used to adsorb lead (II) from an aqueous solution. HAp was characterized using Fourier transform infrared, X-ray diffraction, Brunauer–Emmett–Teller analysis, and scanning electron microscopy. The removal of Pb+2 was investigated using the factorial design approach to investigate the efficiency of different Pb+2 concentrations, adsorption contact time, and HAp mass. The greatest Pb+2 removal (98.94%) was obtained at a starting concentration of 50 mg/L, a contact period of 15 min, and a pH of 8. At 323 K, the isothermal adoption module was fitted to the Langmuir isotherms with a regression coefficient (R2) of 0.96. The thermodynamic calculations revealed that the adsorption process was exothermic, spontaneous, and predominantly dominated by chemisorption. Furthermore, the maximum adsorption capacity (Qmax) at equilibrium was 90.18 mg/g, and the adsorption kinetics was specified by a pseudo-second-order kinetic model. Density functional theory and theoretical studies showed that the results of the experiment were correlated by the observation of a much higher negative Eads value for the lead ion adsorbate molecules as they attached to the surface of the adsorbent.

show abstract

Selective N_sp2‐ and C_sp2‐ Photografting of Au‐Surface by Aryldiazonium Salts and Arylazo Sulfonates

Nicchio

Médard

Decorse

et al. 2023

Chemistry A European J

Self Cite

View full text Add to dashboard Cite

Arylazo sulfonates (ArÀ N=NÀ SO 3 Na) have been found to undergo photografting on gold surface through both AuÀ N sp2 À and AuÀ C sp2 À bond formation. The functionalized materials have been fully characterized by infrared reflection absorption spectroscopy (IRRAS), Raman, XPS, DFT calculations and UV-Vis absorption spectroscopy. These methods permit to evidence aromatic substituents (IRRAS), the AuÀ N=N signature (Raman and XPS spectroscopy), and the bond dissociation energy values of the two linkages (DFT calculation). The grafting proceeds through two competitive paths, namely a stepwise reaction involving an aryl radical (for the formation of the AuÀ Ar bonds) and a concerted reaction on the surface of gold (for AuÀ N=NÀ Ar bond formation). The occurrence of an aryl radical upon irradiation has been fully evidenced by EPR spectroscopy. Finally, E/Z photoisomerisation of the N=N bonds present on prepared few layer films has been observed by means of UV-Vis absorption spectroscopy.

show abstract

Grafting of Aryl Radicals onto Surfaces—A DFT Study

Cited by 7 publications

References 38 publications

Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

Optimization of the adsorption of lead (II) by hydroxyapatite using a factorial design: Density functional theory and molecular dynamics

Selective N_sp2‐ and C_sp2‐ Photografting of Au‐Surface by Aryldiazonium Salts and Arylazo Sulfonates

Contact Info

Product

Resources

About

Grafting of Aryl Radicals onto Surfaces—A DFT Study

Cited by 7 publications

References 38 publications

Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

Optimization of the adsorption of lead (II) by hydroxyapatite using a factorial design: Density functional theory and molecular dynamics

Selective Nsp2‐ and Csp2‐ Photografting of Au‐Surface by Aryldiazonium Salts and Arylazo Sulfonates

Contact Info

Product

Resources

About

Selective N_sp2‐ and C_sp2‐ Photografting of Au‐Surface by Aryldiazonium Salts and Arylazo Sulfonates