DFT investigation on some nitrogen-doped fullerenes with more antiradical and antioxidant activities than C60

Nekoei, Abdo-Reza; Haghgoo, Sanaz

doi:10.1007/s11224-019-01311-2

Cited by 9 publications

(4 citation statements)

References 51 publications

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“…The process of adsorption of several alkyl and peroxide radicals on the most active sites of various separated isomers of these azafullerenes was studied. The results unambiguously showed that both isomers of azafullerenes exhibit stronger antiradical activity than C60 [14].…”

Section: Review Of the Publicationsmentioning

confidence: 77%

“…Although fullerene C60 is considered as a strong acceptor of alkyl radicals, it is unexpectedly not susceptible to peroxide radicals. It seems the replacement of carbon atoms in the fullerene cage with heteroatoms can change the electronic background of the molecule and improve antiradical and antioxidant activity [14]. In the study being under this consideration, the antiradical and antioxidant activity of azafullerenes C40N20 and C42N18 were studied and compared with those for C60 using method of calculating the electronic structure (DFT).…”

Section: Review Of the Publicationsmentioning

confidence: 99%

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Effect of Nanocarbon Additives on Stability of Polymer Composites

Zeynalov¹,

Agaguseynova

Salmanova

2020

IVKKT

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This review briefly describes a state of research on the effect of fullerenes and carbon nanotubes (CNTs) on a durability of various polymer composite materials under extreme conditions. Fullerenes C60, C70, fullerene soot and CNTs integrated into the polymer matrix effectively prevent both thermal and thermo-oxidative degradation, as well as photo-oxidation processes. The stabilization mechanism of the carbon nanocompounds (CNC) is likewise and consists of the substantial end-capping termination of oxidation destructive chains on the nanocarbon skeleton. At that, the data array unequivocally indicates the predominant addition of carbon-centered alkyl radicals. Various polymer composite materials based on polyolefins, polyacrylates, polyamides, polycarbonates, elastomers are involved into the consideration. The approaches described are mostly aimed to increase the level of stabilizing activity of the polymer composites using different combinations of nanocarbon additives. The optimal dosage of CNC and interfacial compatibility between the polymer and fillers can significantly increase the heat resistance of the composites. The replacement of carbon atoms in the fullerene molecule with heteroatoms can also change its electronic properties and improve the antiradical and antioxidant activity. Areas for the effective use of fullerene C60 in aqueous media can be significantly expanded by modification with hydrophilic polymers. Thus, the performance of CNC integrated in the polymer composites is similar with those for strong synthetic stabilizers. CNC have good prospects for real industrial applications.

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Section: Review Of the Publicationsmentioning

confidence: 77%

Section: Review Of the Publicationsmentioning

confidence: 99%

Effect of Nanocarbon Additives on Stability of Polymer Composites

Zeynalov¹,

Agaguseynova

Salmanova

2020

IVKKT

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“…The binding energy with ethyl radical of the redox molecule was used to evaluate the radical reactivity after oxidation or reduction. Several studies have used the binding energy E b (ER) for examining the reactivity of materials in a reaction with an ethyl radical C 2 H 5 , denoted as ER 65‐69 . To compare the radical reactivity of the molecules, the binding energy E b is defined as Equation (1):

E_{b} goodbreak= goodbreak- ({}, ([], normalE ((), ER goodbreak- M^{+ or -})) goodbreak- ([], normalE ((), ER) goodbreak+ normalE ((), {normalM}^{+ or -}))) .

…”

Section: Methodsmentioning

confidence: 99%

“…Several studies have used the binding energy E b (ER) for examining the reactivity of materials in a reaction with an ethyl radical C 2 H 5 , denoted as ER. [65][66][67][68][69] To compare the radical reactivity of the molecules, the binding energy E b is defined as Equation ( 1):…”

Section: Methodsmentioning

confidence: 99%

Radical reactivity evaluation for the identification of electrolyte materials involved in electrode–electrolyte interphase formation

Choi

Han

2022

Intl J of Energy Research

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The use of Li metal anodes for secondary batteries is a major challenge in the academe. To address the issues associated with this, there is active research to obtain electrolytes for the effective use of Li metal anodes. Specifically, there is considerable attention on improving the oxidation stability and suppressing the dendrite formations of Li metal through the formation of a passivation film on cathode and anode surfaces. However, there is limited knowledge on the correlation between electrolyte molecules and formation of passivation films at a molecular level, which prevents the efficient development of highperformance electrolytes. In this work, we analyze reported experimental results on materials that contribute to the formation of cathode and anode films in widely used ether-based electrolytes through first-principles calculations. The oxidation and reduction energies are found to be insufficient in

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

2023

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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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DFT investigation on some nitrogen-doped fullerenes with more antiradical and antioxidant activities than C60

Cited by 9 publications

References 51 publications

Effect of Nanocarbon Additives on Stability of Polymer Composites

Effect of Nanocarbon Additives on Stability of Polymer Composites

Radical reactivity evaluation for the identification of electrolyte materials involved in electrode–electrolyte interphase formation

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

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