DFT investigation on electrophilic and nucleophilic activities of some nitrogen-doped fullerenes, in comparison to C60

Haghgoo, Sanaz; Nekoei, Abdo-Reza

doi:10.1007/s11224-019-01419-5

Cited by 6 publications

(2 citation statements)

References 48 publications

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“…This process enhances the hydrophilicity of fullerenes by introducing hydrophilic groups to the surface, which also gives fullerenes new functions such as optimizing nuclear magnetic resonance spectroscopy, sensitizing photodynamics, and enabling cancer therapy [8][9][10]. Another approach to increase surface hydrophilicity is to utilize the porous structure of fullerenes to nocovalent adsorb some solubility modi ers [11,12], such as amphiphilic polymers [13],…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics assisted analysis on improved free radical removal ability of fullerene(C60)-curcumin aggregate

Houze,

Dongsheng,

Wei

2024

Preprint

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The self-aggregation of curcumin (Cur) on the surface of fullerene (C60) was induced by ultrasonic solvent exchange method. Associating the characterization results of infrared spectrum, X-ray diffraction, and scanning electron microscopy, the molecular structure and morphology of two components in the aggregate (C60/Cur) were determined unchanged essentially. By analyzing the dependence of related cosmetic effects on the aggregating ratio of C60 and Cur, the monolayer saturation was found advantageous to improve the amphiphilicity and oxidation resistance. Especially, C60/Cur showed a better performance to eliminate free radicals compared to counterpart of simply mixing C60 and curcumin. Based on molecular dynamics simulations of the Forte module, the self-aggregation is proposed occurring through π-π stacking interactions between the benzene ring from curcumin and the spherical π bond of C60, and a molecular configuration was offered for displaying the optimal spatial arrangement of C60/Cur. Furthermore, the Mulliken charges on the phenolic hydroxyl groups of the curcumin molecules with original and aggregated state were calculated respectively using Gaussian software, and the charge values were found to transfer from negative to positive due to the aggregating. The dispersion of the electron cloud on the benzene ring was recognized responsible to enhance the electron absorption capacity of the phenolic hydroxyl group, thereby improving free radical removal ability of C60/Cur.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics assisted analysis on improved free radical removal ability of fullerene(C60)-curcumin aggregate

Houze,

Dongsheng,

Wei

2024

Preprint

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“…After that, in 2017, it was found that other isomers with the connected nitrogens of these molecules, despite the opened cavities in their structure, in addition to maintaining their electron-accepting properties, have considerable stability [34]. Examining the electrophilic and nucleophilic properties [35], as well as the antiradical and antioxidant properties [36] of different isomers of C 40 N 20 and C 42 N 18 molecules in 2019 are another con rmation of the electronacceptor characteristic of the isomers with connected nitrogens. Also in the same year, a novel class of pentaarylazafullerene derivatives has been carried out as acceptor material in solution-processed organic solar cells [37].…”

Section: Introductionmentioning

confidence: 99%

Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties

2023

Self Cite

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For C 50 N 10 molecule, four structural isomers including 3 structures with chain nitrogen atoms on a fullerene buckyball pole (NP-isomers) and one isomer with separated nitrogen atoms (SN-isomer) have been studied using the density functional theory method. All isomers have been studied with and without symmetric constraints, and the symmetry in uence on the structure and stability of each isomer has been investigated. Although the studied NP structures have lower stability than the SN-isomer, but some reasons (such as their more all-carbon hexagonal rings, breaking some of their N − N bonds for relative opening of the cage and creating bigger rings in order to getting rid from the unfavorable strain, as well as decreasing the N − N lone-pair repulsions) lead to the reasonable stability of these structures with the bonded nitrogen atoms. The results of atomization energy and vibrational frequency calculations indicate that isomers with the bonded nitrogen atoms have acceptable thermodynamic stabilities and do not decompose into their constituent components. Investigation on the structural parameters demonstrates important roles of the number of all-carbon hexagonal rings, the number of N-N junction, and the molecule symmetry in the stability of the structures with the bonded nitrogen atoms. Study on the electronic and optical properties indicate that the target structures exhibit interesting properties to be proper candidates for donor-acceptor pairs, fabrication of optical instruments, and application in molecular electronics.

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Binding energies for successive addition reactions of •OH to C60: A laboratory for testing frontier molecular orbital theory

Ponra

Etindele

Motapon

et al. 2023

Advances in Quantum Chemistry

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DFT investigation on electrophilic and nucleophilic activities of some nitrogen-doped fullerenes, in comparison to C60

Cited by 6 publications

References 48 publications

Molecular dynamics assisted analysis on improved free radical removal ability of fullerene(C60)-curcumin aggregate

Molecular dynamics assisted analysis on improved free radical removal ability of fullerene(C60)-curcumin aggregate

Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties

Binding energies for successive addition reactions of •OH to C60: A laboratory for testing frontier molecular orbital theory

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