Journal of Physical Chemistry A, volume 108, issue 13, pages 2555-2558
Isomer Stability of N24, N30, and N36 Cages: Cylindrical versus Spherical Structure
1
Department of Physical Sciences, Alabama State University, Montgomery, Alabama 36101
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Publication type: Journal Article
Publication date: 2004-02-27
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
Nitrogen molecules have been extensively studied for their potential as high energy density materials (HEDM). One of the major issues in the study of Nx all-nitrogen molecules is the determination of stable structures. In this study, various cage isomers of N24, N30, and N36 are examined for the purposes of determining relative thermodynamic stability. Trends in thermodynamic stability make possible the identification of structural features that lead to stable molecules. All of the molecules in this study have three-coordinate nitrogen with all N−N single bonds. Thermodynamic stability is determined by theoretical calculations employing Hartree−Fock theory (HF), density functional theory (B3LYP), and Moller−Plesset perturbation theory (up to MP4). The correlation-consistent basis sets of Dunning are employed. The major result of this study is the identification of cylinder-shaped molecules that are substantially more stable than more spherically shaped isomers.
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Citations by publishers
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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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Strout D. L. Isomer Stability of N24, N30, and N36 Cages: Cylindrical versus Spherical Structure // Journal of Physical Chemistry A. 2004. Vol. 108. No. 13. pp. 2555-2558.
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Strout D. L. Isomer Stability of N24, N30, and N36 Cages: Cylindrical versus Spherical Structure // Journal of Physical Chemistry A. 2004. Vol. 108. No. 13. pp. 2555-2558.
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TY - JOUR
DO - 10.1021/jp0378889
UR - https://doi.org/10.1021/jp0378889
TI - Isomer Stability of N24, N30, and N36 Cages: Cylindrical versus Spherical Structure
T2 - Journal of Physical Chemistry A
AU - Strout, Douglas L.
PY - 2004
DA - 2004/02/27 00:00:00
PB - American Chemical Society (ACS)
SP - 2555-2558
IS - 13
VL - 108
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2004_Strout,
author = {Douglas L. Strout},
title = {Isomer Stability of N24, N30, and N36 Cages: Cylindrical versus Spherical Structure},
journal = {Journal of Physical Chemistry A},
year = {2004},
volume = {108},
publisher = {American Chemical Society (ACS)},
month = {feb},
url = {https://doi.org/10.1021/jp0378889},
number = {13},
pages = {2555--2558},
doi = {10.1021/jp0378889}
}
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Strout, Douglas L.. “Isomer Stability of N24, N30, and N36 Cages: Cylindrical versus Spherical Structure.” Journal of Physical Chemistry A, vol. 108, no. 13, Feb. 2004, pp. 2555-2558. https://doi.org/10.1021/jp0378889.