Russian Journal of Physical Chemistry A

, том 82 , издание 7 , страницы 1164-1169

The structure of fullerene C66, which does not obey the rule of isolated pentagons, and endohedral metallofullerene Sc2@C66: Quantum-chemical calculations

Тип публикации: Journal Article

Дата публикации: 2008-07-01

Pleiades Publishing

Russian Journal of Physical Chemistry A

SCImago Q4

WOS Q4

БС3

SJR: 0.199

CiteScore: 1.3

Impact factor: 0.7

ISSN: 00360244, 1531863X

DOI: 10.1134/S0036024408070194

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Physical and Theoretical Chemistry

Краткое описание

The molecular structure of the isomer 4348 (C 2v ) of fullerene C66, which does not obey the rule of isolated pentagons, is analyzed. Data on the distribution of single, double, and delocalized bonds in this molecule were obtained for the first time. Quantum-chemical (DFT) calculations showed that the hypothetical C66 molecule was a biradical, which was the reason for its instability. In metallofullerene Sc2@C66, the main changes in bond lengths and electron density transfer from scandium atoms to the carbon shell of fullerene occurred in pentalene substructures and conjugated π bond chains.

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Khamatgalimov A. R., Kovalenko V. I. The structure of fullerene C66, which does not obey the rule of isolated pentagons, and endohedral metallofullerene Sc2@C66: Quantum-chemical calculations // Russian Journal of Physical Chemistry A. 2008. Vol. 82. No. 7. pp. 1164-1169.

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TY - JOUR

DO - 10.1134/S0036024408070194

UR - https://doi.org/10.1134/S0036024408070194

TI - The structure of fullerene C66, which does not obey the rule of isolated pentagons, and endohedral metallofullerene Sc2@C66: Quantum-chemical calculations

T2 - Russian Journal of Physical Chemistry A

AU - Khamatgalimov, A R

AU - Kovalenko, V. I.

PY - 2008

DA - 2008/07/01

PB - Pleiades Publishing

SP - 1164-1169

IS - 7

VL - 82

SN - 0036-0244

SN - 1531-863X

ER -

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@article{2008_Khamatgalimov,

author = {A R Khamatgalimov and V. I. Kovalenko},

title = {The structure of fullerene C66, which does not obey the rule of isolated pentagons, and endohedral metallofullerene Sc2@C66: Quantum-chemical calculations},

journal = {Russian Journal of Physical Chemistry A},

year = {2008},

volume = {82},

publisher = {Pleiades Publishing},

month = {jul},

url = {https://doi.org/10.1134/S0036024408070194},

number = {7},

pages = {1164--1169},

doi = {10.1134/S0036024408070194}

}

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Khamatgalimov, A. R., and V. I. Kovalenko. “The structure of fullerene C66, which does not obey the rule of isolated pentagons, and endohedral metallofullerene Sc2@C66: Quantum-chemical calculations.” Russian Journal of Physical Chemistry A, vol. 82, no. 7, Jul. 2008, pp. 1164-1169. https://doi.org/10.1134/S0036024408070194.

Издатель

Pleiades Publishing

Журнал

Russian Journal of Physical Chemistry A

SCImago Q4

WOS Q4

БС3

SJR

0.199

CiteScore

1.3

Impact factor