Polarizability of oxygen-containing fullerene derivatives С60Оn and С70О with epoxide/oxidoannulene moieties

Sabirov, Denis Sh.; Булгаков, Р. Г.

doi:10.1016/j.cplett.2011.02.040

Cited by 38 publications

(23 citation statements)

References 34 publications

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“…Polarizability of fullerene derivatives has been studied mainly by theoretical techniques 8,53,56,92,[123][124][125][126][127][128][129][130][131][132][133][134][135][136][137] because of many reasons such as their possible dissociation under experiments, low solubility, and low availability. The only experimental work in this eld deals with the optical polarizabilities of polyuoro [60] fullerenes measured by Tau-Talbot-Kapitza-Dirac interferometry.…”

Section: Polarizability Of Fullerene Monoadductsmentioning

confidence: 99%

“…138 As is known from the theoretical studies, mean polarizabilities of exohedral fullerene derivatives are higher than the polarizability of the original fullerene if its carbon framework does not degrade upon chemical functionalization. 8,53,56,92,[123][124][125][126][127][128][129][130][131][132][133][134][135][136][137] This is true for both mono-and polyadducts, produced by [ 8,53,56,92,123,[125][126][127][128]131,132,134,135 C 70 , 53,131,133,136,137 C 50 , 124 or C 56 (ref. 130) fullerenes.…”

Section: Polarizability Of Fullerene Monoadductsmentioning

confidence: 99%

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Polarizability as a landmark property for fullerene chemistry and materials science

Sabirov

2014

RSC Adv.

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Section: Polarizability Of Fullerene Monoadductsmentioning

confidence: 99%

Section: Polarizability Of Fullerene Monoadductsmentioning

confidence: 99%

Polarizability as a landmark property for fullerene chemistry and materials science

Sabirov

2014

RSC Adv.

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“…The calculations were performed with the PBE/3z [12] method implemented in the Priroda 09 program [13]. According to previous works [14][15][16][17], this method accurately describes both the energy and structural parameters of the C 60 fullerene and its derivatives.…”

Section: Theoretical Methodologymentioning

confidence: 99%

Reactivity of short radicals at the initial stages of radical polymerization of allyl chloride: Chain growth versus addition to fullerene

Diniakhmetova

Yumagulova

Колесов

2021

Int J of Quantum Chemistry

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A quantum-chemical study of the C 60 interaction with various radicals generated from monomers in radical polymerization is significant in the fundamental aspects.However, the interactions between fullerene and radicals formed from allyl monomers has been poorly studied. Using the modern density functional theory methods, we performed quantum-chemical simulation on the C 60 interaction with the radicals arising upon the initial stages of the allyl chloride polymerization. We have found that the addition of growth radicals (with 1-4 monomer units) to C 60 are more favorable than the chain growth reactions. Herewith, the radicals with 2-4 monomer units are most reactive in the addition reaction. Our quantum-chemical findings explain the features of the initial stages of the allyl chloride radical polymerization in the presence of C 60 , namely, the increasing inhibition degree of the radical copolymerization of allyl chloride with methyl methacrylate and increasing induction period of copolymerization with styrene.

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“…This program and method allows us to obtain accurate energy and structural characteristics for the fullerene and its derivatives. These methods have been illustrated in several previous studies . Comparison of the geometrical characteristics of the C 60 molecule and the ionization energy calculated by various quantum chemical methods is given in Table .…”

Section: Methodsmentioning

confidence: 99%

Quantum chemical modeling of the addition reactions of 1‐n‐phenylpropyl radicals to C₆₀ fullerene

Diniakhmetova

Friesen

Колесов

2016

Int J of Quantum Chemistry

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Modeling of the addition of various radicals to C 60 fullerene is currently an active research area. However, the radicals considered are not able to adequately model polymeric radicals. In this work, we have performed a theoretical study of the possible reactions of C 60 fullerene with 1-n-phenylpropyl radicals, which are used to model polystyrene radicals. Several possible ways of subsequent addition of up to four 1-phenylpropyl radicals to C 60 have been analyzed, the structures of the intermediates have been defined and thermal properties, such as the activation enthalpies of the corresponding reactions, have been calculated using density functional theory with the approximation of PBE/3z. It is shown that the topology of the spin density distribution on the fullerenyl radical causes regioselectivity for further radical addition. According to the energetic characteristics of the reactions, we assume the possibility of formation of products of one-, two-, three-, and four-addition of the growth radical to the fullerene core in radical polymerization of styrene in the presence of C 60 fullerene.

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Polarizability of oxygen-containing fullerene derivatives С60Оn and С70О with epoxide/oxidoannulene moieties

Cited by 38 publications

References 34 publications

Polarizability as a landmark property for fullerene chemistry and materials science

Polarizability as a landmark property for fullerene chemistry and materials science

Reactivity of short radicals at the initial stages of radical polymerization of allyl chloride: Chain growth versus addition to fullerene

Quantum chemical modeling of the addition reactions of 1‐n‐phenylpropyl radicals to C₆₀ fullerene

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Polarizability of oxygen-containing fullerene derivatives С60Оn and С70О with epoxide/oxidoannulene moieties

Cited by 38 publications

References 34 publications

Polarizability as a landmark property for fullerene chemistry and materials science

Polarizability as a landmark property for fullerene chemistry and materials science

Reactivity of short radicals at the initial stages of radical polymerization of allyl chloride: Chain growth versus addition to fullerene

Quantum chemical modeling of the addition reactions of 1‐n‐phenylpropyl radicals to C60 fullerene

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Quantum chemical modeling of the addition reactions of 1‐n‐phenylpropyl radicals to C₆₀ fullerene