Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6.
Тип публикации: Journal Article
Дата публикации: 2005-05-01
scimago Q2
wos Q2
БС2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
16833800
Physical and Theoretical Chemistry
Краткое описание
A systematic survey of the complete set of isomers of fullerenes C(38), C(40), C(42), C(44), C(46), C(48), C(50) and azafullerene C(44)N(6) is reported. All isomeric structures were optimized using first-principle density functional theory at the B3LYP/6-31G level. The isomeric structures with the lowest energies are C(38):17, C(40):38, C(42):45, C(44):75, C(44):89, C(46):109, C(48):171, and C(50):270. The ground-state structure of the azafullerene C(44)N(6) in the framework of C(50):270 has D(3) symmetry. The (13)C NMR chemical shifts and nucleus-independent chemical shifts (NICS) for the stable isomers of each fullerene are presented.
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Sun, Nicklaus M. C., Xie R. Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6. // Journal of Physical Chemistry A. 2005. Vol. 109. No. 20. pp. 4617-4622.
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Sun, Nicklaus M. C., Xie R. Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6. // Journal of Physical Chemistry A. 2005. Vol. 109. No. 20. pp. 4617-4622.
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TY - JOUR
DO - 10.1021/jp0450181
UR - https://doi.org/10.1021/jp0450181
TI - Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6.
T2 - Journal of Physical Chemistry A
AU - Sun
AU - Nicklaus, Marc C
AU - Xie, Rui‐Hua
PY - 2005
DA - 2005/05/01
PB - American Chemical Society (ACS)
SP - 4617-4622
IS - 20
VL - 109
PMID - 16833800
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2005_Sun,
author = {Sun and Marc C Nicklaus and Rui‐Hua Xie},
title = {Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6.},
journal = {Journal of Physical Chemistry A},
year = {2005},
volume = {109},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/jp0450181},
number = {20},
pages = {4617--4622},
doi = {10.1021/jp0450181}
}
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MLA
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Sun, et al. “Structure, stability, and NMR properties of lower fullerenes C38-C50 and azafullerene C44N6..” Journal of Physical Chemistry A, vol. 109, no. 20, May. 2005, pp. 4617-4622. https://doi.org/10.1021/jp0450181.