A unified statistical RRKM approach to the fragmentation and autoneutralization of metastable molecular negative ions of hexaazatrinaphthylenes

Хатымов, Р. В.; Shchukin, P. V.; Муфтахов, М. В.; Yakushchenko, I. K.; Yarmolenko, O. V.; Pankratyev, Evgeniy Yu.

doi:10.1039/c9cp05397b

Cited by 8 publications

(2 citation statements)

References 84 publications

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“…Density functional theory method based on the combination of Perdew-Burke-Ernzerhof functional [43] and 3ζ valence-split basis set [44] implemented in program Priroda [45] were used in the study. This method correctly reproduces geometries, energetic and molecular properties of fullerenes, their derivatives, and related carbon-rich molecules [46][47][48][49][50][51][52][53][54][55]. The structures of the molecules were completely optimized.…”

Section: Computation Detailsmentioning

confidence: 99%

Bader’s bond ellipticity as a reactivity index for stepwise [2+1]-cycloaddition to the C60 fullerene

Tukhbatullina,

Shepelevich,

Sabirov

2023

Preprint

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Selectivity of chemical reactions of fullerenes is a challenge of fullerene science, as there is no universal tool to predict the favorability of the alternative reaction modes within one reactivity index. In the present work, using Bader’s theory Atoms-in-Molecules, we have studied the ellipticities of the C = C bonds in the molecules of fullerene adducts C60Xn (n = 1–3) with symmetric addends X = CH2 and O. We have obtained the correlations between the thermodynamic stability of the fullerene adducts and bond ellipticities in the molecular of their precursors. The found regularity may be further used for predicting the reactivity of fullerene derivatives and estimating of regioselectivity of the cycloaddition reactions.

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Section: Computation Detailsmentioning

confidence: 99%

Bader’s bond ellipticity as a reactivity index for stepwise [2+1]-cycloaddition to the C60 fullerene

Tukhbatullina,

Shepelevich,

Sabirov

2023

Preprint

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“…Previously, this method was used in diverse computational studies on fullerenes, including structure simulations [62][63][64], DFT-assisted spectral characterization of fullerene compounds [62,[65][66][67], assessing their molecular and energetic parameters [68][69][70][71], kinetic and thermodynamic studies of fullerene reactions [62,[72][73][74][75][76][77][78]. The method is also applied to related compounds such as polycyclic aromatic hydrocarbons [68,79,80] and endofullerenes [69][70][71]81]. The accuracy and reliability of PBE/3ζ were discussed in the mentioned papers.…”

Section: Conflicts Of Interestmentioning

confidence: 99%

Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

Sabirov

Ori

2020

Mathematics

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Stone–Wales rearrangements of the fullerene surface are an uncharted field in theoretical chemistry. Here, we study them on the example of the giant icosahedral fullerene C240 to demonstrate the complex chemical mechanisms emerging on its carbon skeleton. The Stone–Wales transformations of C240 can produce the defected isomers containing heptagons, extra pentagons and other unordinary rings. Their formations have been described in terms of (i) quantum-chemically calculated energetic, molecular, and geometric parameters; and (ii) topological indices. We have found the correlations between the quantities from the two sets that point out the role of long-range topological defects in governing the formation and the chemical reactivity of fullerene molecules.

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Resonant electron capture negative ion mass spectrometry: the state of the art and the potential for solving analytical problems

Хатымов

Terentyev

2021

Russ Chem Bull

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A unified statistical RRKM approach to the fragmentation and autoneutralization of metastable molecular negative ions of hexaazatrinaphthylenes

Abstract: Experimental data on the formation and delayed decay of isolated negative ions are analyzed through the prism of statistical RRKM theory.

Cited by 8 publications

References 84 publications

Bader’s bond ellipticity as a reactivity index for stepwise [2+1]-cycloaddition to the C60 fullerene

Bader’s bond ellipticity as a reactivity index for stepwise [2+1]-cycloaddition to the C60 fullerene

Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

Resonant electron capture negative ion mass spectrometry: the state of the art and the potential for solving analytical problems

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