Inorganic Chemistry, volume 42, issue 24, pages 8117-8120
What Makes an N12 Cage Stable?
1
Department of Physical Sciences, Alabama State University, Montgomery, Alabama 36101
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Publication type: Journal Article
Publication date: 2003-10-24
Journal:
Inorganic Chemistry
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.6
ISSN: 00201669, 1520510X
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
Much recent attention has been given to molecules containing only nitrogen atoms. Such molecules N(x) can undergo the reaction N(x) --> (x/2)N(2), which is very exothermic. These molecules are potential candidates for high energy density materials (HEDM). However, many all-nitrogen molecules dissociate too easily to be stable, practical energy sources. It is important to know which nitrogen molecules will be stable and which will not. In the current study, a variety of N(12) cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable. Calculations are carried out using Hartree-Fock (HF) theory, gradient-corrected density functional theory (DFT), and Moller-Plesset perturbation theory (MP2 and MP4). Relative energies among the various isomers are calculated and trends are examined in order to determine which structural features lead to the most energetically favorable molecules.
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Citations by publishers
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1 publication, 1.79%
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1 publication, 1.79%
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5
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25
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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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Bruney L. Y., Bledson T. M., Strout D. L. What Makes an N12 Cage Stable? // Inorganic Chemistry. 2003. Vol. 42. No. 24. pp. 8117-8120.
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Bruney L. Y., Bledson T. M., Strout D. L. What Makes an N12 Cage Stable? // Inorganic Chemistry. 2003. Vol. 42. No. 24. pp. 8117-8120.
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TY - JOUR
DO - 10.1021/ic034696j
UR - https://doi.org/10.1021/ic034696j
TI - What Makes an N12 Cage Stable?
T2 - Inorganic Chemistry
AU - Bruney, Lana Y
AU - Bledson, Telia M
AU - Strout, Douglas L.
PY - 2003
DA - 2003/10/24 00:00:00
PB - American Chemical Society (ACS)
SP - 8117-8120
IS - 24
VL - 42
SN - 0020-1669
SN - 1520-510X
ER -
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@article{2003_Bruney,
author = {Lana Y Bruney and Telia M Bledson and Douglas L. Strout},
title = {What Makes an N12 Cage Stable?},
journal = {Inorganic Chemistry},
year = {2003},
volume = {42},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/ic034696j},
number = {24},
pages = {8117--8120},
doi = {10.1021/ic034696j}
}
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Bruney, Lana Y., et al. “What Makes an N12 Cage Stable?.” Inorganic Chemistry, vol. 42, no. 24, Oct. 2003, pp. 8117-8120. https://doi.org/10.1021/ic034696j.