Computational and Theoretical Chemistry, volume 1005, pages 68-74
Theoretical investigation on the cylinder-shaped N66 cage
1
IPNL, UMR IN2P3-CNRS-UCBL 5822, Villeurbanne F-69622, France
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Publication type: Journal Article
Publication date: 2013-03-01
Quartile SCImago
Q3
Quartile WOS
Q3
Impact factor: 2.8
ISSN: 2210271X
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
Recent theoretical studies suggested that the stabilizing factors for large nitrogen cages tend to favor more five-membered rings, more three-membered rings and cylinder-shaped structure with large numbers of layers. Our present studies on the relative stability of all-nitrogen cages suggest that the stabilizing factors originate from the dispersion interactions. The cylinder-shaped of N 66 (with D 3 h symmetry) has been studied in detail. The structure and energies are examined at the B3LYP/cc-pVDZ level. In addition, single-point energy calculations at the MP2/cc-pVDZ and the B3LYP/cc-pVTZ levels are carried out in order to determine whether or not dispersion interactions exist in N 66 . To fully understand the bonding in this cage molecule, NBO and AIM analyses are performed. The results show that the dispersion interactions contribute to the stability of the cylinder-shaped N 66 . Meanwhile, electrostatic potential analysis shows that N 66 has negative electrostatic potential on the outside and positive electrostatic potential inside the tube. As the eleventh member of the series (N 6 ) n ( n = 1–30, with D 3 h or D 3d symmetry alternatively), cylinder-shaped N 66 may also be a novel beeline nanotube which is environmentally friendly. This work is expected to impact a wide range of applications.
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1 publication, 11.11%
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Citations by publishers
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Elsevier
3 publications, 33.33%
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Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 22.22%
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American Chemical Society (ACS)
1 publication, 11.11%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 11.11%
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- We do not take into account publications without a DOI.
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- Statistics recalculated weekly.
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Zhou H. et al. Theoretical investigation on the cylinder-shaped N66 cage // Computational and Theoretical Chemistry. 2013. Vol. 1005. pp. 68-74.
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Zhou H., Beuve M., Yang F., WONG N., Li W. Theoretical investigation on the cylinder-shaped N66 cage // Computational and Theoretical Chemistry. 2013. Vol. 1005. pp. 68-74.
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TY - JOUR
DO - 10.1016/j.comptc.2012.11.007
UR - https://doi.org/10.1016/j.comptc.2012.11.007
TI - Theoretical investigation on the cylinder-shaped N66 cage
T2 - Computational and Theoretical Chemistry
AU - Zhou, Hong-Wei
AU - Beuve, Michael
AU - Yang, Fan
AU - WONG, NING-BEW
AU - Li, Wai‐Kee
PY - 2013
DA - 2013/03/01 00:00:00
PB - Elsevier
SP - 68-74
VL - 1005
SN - 2210-271X
ER -
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@article{2013_Zhou,
author = {Hong-Wei Zhou and Michael Beuve and Fan Yang and NING-BEW WONG and Wai‐Kee Li},
title = {Theoretical investigation on the cylinder-shaped N66 cage},
journal = {Computational and Theoretical Chemistry},
year = {2013},
volume = {1005},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016/j.comptc.2012.11.007},
pages = {68--74},
doi = {10.1016/j.comptc.2012.11.007}
}