Journal of Physical Chemistry A, volume 106, issue 21, pages 5367-5372
Theoretical Study of Potential Energy Surfaces for N12 Clusters
Publication type: Journal Article
Publication date: 2002-04-30
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
Two new isomers of N12 clusters were reported in addition to the four isomers previously studied. The decomposition pathways of these six N12 isomers were studied by using the density functional theory (DFT) method at the B3LYP/6-31G* level. Relative energies were further calculated at the B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G* level. DFT predicts that the dissociation of diazobispentazole proceeds via ring breaking and the barrier height is only 4.0 kcal/mol at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G* level. The dissociation reaction of N12 consisting of an aromatic N5 ring and a N7 open chain prefers ring breaking, at a cost of 9.2 kcal/mol, to breaking a bond in the side chain. For open-chain N12 (C2h) isomer, the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G* barrier height for the N2 elimination reaction is 14.5 kcal/mol. As for the cyclic and cagelike isomers, their decomposition barrier heights are all much lower than 10 kcal/mol. From the results presented here, it seems that these six isomers are not kinetical...
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Citations by publishers
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25 publications, 43.1%
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9 publications, 15.52%
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1 publication, 1.72%
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IOP Publishing
1 publication, 1.72%
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Wiley
1 publication, 1.72%
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American Institute of Physics (AIP)
1 publication, 1.72%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 1.72%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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LI Q., Zhao J. Theoretical Study of Potential Energy Surfaces for N12 Clusters // Journal of Physical Chemistry A. 2002. Vol. 106. No. 21. pp. 5367-5372.
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LI Q., Zhao J. Theoretical Study of Potential Energy Surfaces for N12 Clusters // Journal of Physical Chemistry A. 2002. Vol. 106. No. 21. pp. 5367-5372.
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TY - JOUR
DO - 10.1021/jp020110n
UR - https://doi.org/10.1021/jp020110n
TI - Theoretical Study of Potential Energy Surfaces for N12 Clusters
T2 - Journal of Physical Chemistry A
AU - LI, QIAN-SHU
AU - Zhao, Jun-fang
PY - 2002
DA - 2002/04/30 00:00:00
PB - American Chemical Society (ACS)
SP - 5367-5372
IS - 21
VL - 106
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2002_LI,
author = {QIAN-SHU LI and Jun-fang Zhao},
title = {Theoretical Study of Potential Energy Surfaces for N12 Clusters},
journal = {Journal of Physical Chemistry A},
year = {2002},
volume = {106},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021/jp020110n},
number = {21},
pages = {5367--5372},
doi = {10.1021/jp020110n}
}
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LI, QIAN-SHU, and Jun-fang Zhao. “Theoretical Study of Potential Energy Surfaces for N12 Clusters.” Journal of Physical Chemistry A, vol. 106, no. 21, Apr. 2002, pp. 5367-5372. https://doi.org/10.1021/jp020110n.