Standard

Computer modeling of C2 cluster addition to fullerene C60. / Smirnov, V. P.; Evarestov, R. A.; Usvyat, D. E.

в: International Journal of Quantum Chemistry, Том 88, № 5, 20.06.2002, стр. 652-662.

Результаты исследований: Научные публикации в периодических изданияхстатьяРецензирование

Harvard

Smirnov, VP, Evarestov, RA & Usvyat, DE 2002, 'Computer modeling of C2 cluster addition to fullerene C60', International Journal of Quantum Chemistry, Том. 88, № 5, стр. 652-662. https://doi.org/10.1002/qua.10217

APA

Smirnov, V. P., Evarestov, R. A., & Usvyat, D. E. (2002). Computer modeling of C2 cluster addition to fullerene C60. International Journal of Quantum Chemistry, 88(5), 652-662. https://doi.org/10.1002/qua.10217

Vancouver

Smirnov VP, Evarestov RA, Usvyat DE. Computer modeling of C2 cluster addition to fullerene C60. International Journal of Quantum Chemistry. 2002 Июнь 20;88(5):652-662. https://doi.org/10.1002/qua.10217

Author

Smirnov, V. P. ; Evarestov, R. A. ; Usvyat, D. E. / Computer modeling of C2 cluster addition to fullerene C60. в: International Journal of Quantum Chemistry. 2002 ; Том 88, № 5. стр. 652-662.

BibTeX

@article{1f2eb0e7237548619b3360bd2889c826,
title = "Computer modeling of C2 cluster addition to fullerene C60",
abstract = "The reaction between C2 cluster and C60 fullerene resulting in C2 insertion to C60 with formation of closed C62 cage (reaction of C2 ingestion by C60) was investigated by the semiempirical MNDO-PM3 method. The geometries and energies of extremal points on the C62 potential energy surface were calculated. Several reaction pathways leading to the formation of three different closed C62 fullerenes were investigated. All insertion reactions proceed stepwise through intermediate adducts of different structures. The main reaction pathways were found to be addition of C2 by its one side to the 6,6- or 5,6-bond of C60 with formation of primary unclosed C62 adducts of {"}ball-with-fork{"} structures, lying in deep potential wells. Back reaction of C2 detachment from primary adducts can compete with that of their transformation to the closed C62 cages inasmuch as calculated activation barriers of the both reactions are comparable. Model calculations at the B3LYP/6-31G level, using C32H12 semisphere instead of C60, confirmed the conclusion about two competitive pathways of the primary adducts transformation, C2 detachment, and C2 ingestion. The concerted insertion of C2 to C60 was realized only in the case of severe restrictions on starting geometry of the C2 + C60 system. The results of calculations explain recent experimental data on the formation of metastable adducts upon addition of C2 to C60, obtained using the time-of-flight mass spectrometer with laser desorption.",
keywords = "B3LYP/6-31G, C, C, C addition, Carbon cluster, Fullerene, Insertion, MNDO-PM3",
author = "Smirnov, {V. P.} and Evarestov, {R. A.} and Usvyat, {D. E.}",
year = "2002",
month = jun,
day = "20",
doi = "10.1002/qua.10217",
language = "English",
volume = "88",
pages = "652--662",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley-Blackwell",
number = "5",

}

RIS

TY - JOUR

T1 - Computer modeling of C2 cluster addition to fullerene C60

AU - Smirnov, V. P.

AU - Evarestov, R. A.

AU - Usvyat, D. E.

PY - 2002/6/20

Y1 - 2002/6/20

N2 - The reaction between C2 cluster and C60 fullerene resulting in C2 insertion to C60 with formation of closed C62 cage (reaction of C2 ingestion by C60) was investigated by the semiempirical MNDO-PM3 method. The geometries and energies of extremal points on the C62 potential energy surface were calculated. Several reaction pathways leading to the formation of three different closed C62 fullerenes were investigated. All insertion reactions proceed stepwise through intermediate adducts of different structures. The main reaction pathways were found to be addition of C2 by its one side to the 6,6- or 5,6-bond of C60 with formation of primary unclosed C62 adducts of "ball-with-fork" structures, lying in deep potential wells. Back reaction of C2 detachment from primary adducts can compete with that of their transformation to the closed C62 cages inasmuch as calculated activation barriers of the both reactions are comparable. Model calculations at the B3LYP/6-31G level, using C32H12 semisphere instead of C60, confirmed the conclusion about two competitive pathways of the primary adducts transformation, C2 detachment, and C2 ingestion. The concerted insertion of C2 to C60 was realized only in the case of severe restrictions on starting geometry of the C2 + C60 system. The results of calculations explain recent experimental data on the formation of metastable adducts upon addition of C2 to C60, obtained using the time-of-flight mass spectrometer with laser desorption.

AB - The reaction between C2 cluster and C60 fullerene resulting in C2 insertion to C60 with formation of closed C62 cage (reaction of C2 ingestion by C60) was investigated by the semiempirical MNDO-PM3 method. The geometries and energies of extremal points on the C62 potential energy surface were calculated. Several reaction pathways leading to the formation of three different closed C62 fullerenes were investigated. All insertion reactions proceed stepwise through intermediate adducts of different structures. The main reaction pathways were found to be addition of C2 by its one side to the 6,6- or 5,6-bond of C60 with formation of primary unclosed C62 adducts of "ball-with-fork" structures, lying in deep potential wells. Back reaction of C2 detachment from primary adducts can compete with that of their transformation to the closed C62 cages inasmuch as calculated activation barriers of the both reactions are comparable. Model calculations at the B3LYP/6-31G level, using C32H12 semisphere instead of C60, confirmed the conclusion about two competitive pathways of the primary adducts transformation, C2 detachment, and C2 ingestion. The concerted insertion of C2 to C60 was realized only in the case of severe restrictions on starting geometry of the C2 + C60 system. The results of calculations explain recent experimental data on the formation of metastable adducts upon addition of C2 to C60, obtained using the time-of-flight mass spectrometer with laser desorption.

KW - B3LYP/6-31G

KW - C, C, C addition

KW - Carbon cluster

KW - Fullerene

KW - Insertion

KW - MNDO-PM3

UR - http://www.scopus.com/inward/record.url?scp=0037141974&partnerID=8YFLogxK

U2 - 10.1002/qua.10217

DO - 10.1002/qua.10217

M3 - Article

AN - SCOPUS:0037141974

VL - 88

SP - 652

EP - 662

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 5

ER -

ID: 84355542