Journal of Physical Chemistry A, volume 121, issue 8, pages 1808-1813
Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure
Publication type: Journal Article
Publication date: 2017-02-16
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
SJR: 0.604
CiteScore: 5.2
Impact factor: 2.7
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
Two new crystalline compounds, pentazole (N_{5}H) and ammonium pentazolate (NH_{4})(N_{5}), both featuring cyclo-{\rm N_{5}^{-}} are discovered using first principles evolutionary search of the nitrogen-rich portion of the hydro-nitrogen binary phase diagram (N_{x}H_{y}, x\geqy) at high pressures. Both crystals consist of the pentazolate N_{5}^{-} anion and ammonium NH_{4}^{+} or hydrogen H^{+} cations. These two crystals are predicted to be thermodynamically stable at pressures above 30 GPa for (NH_{4})(N_{5}) and 50 GPa for pentazole N_{5}H. The chemical transformation of ammonium azide (NH_{4})(N_{3}) mixed with di-nitrogen (N_{2}) to ammonium pentazolate (NH_{4})(N_{5}) is predicted to become energetically favorable above 12.5 GPa. To assist in identification of newly synthesized compounds in future experiments, the Raman spectra of both crystals are calculated and mode assignments are made as a function of pressure up to 75 GPa.
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Steele B. A., Oleynik I. Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure // Journal of Physical Chemistry A. 2017. Vol. 121. No. 8. pp. 1808-1813.
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Steele B. A., Oleynik I. Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure // Journal of Physical Chemistry A. 2017. Vol. 121. No. 8. pp. 1808-1813.
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TY - JOUR
DO - 10.1021/acs.jpca.6b12900
UR - https://doi.org/10.1021/acs.jpca.6b12900
TI - Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure
T2 - Journal of Physical Chemistry A
AU - Oleynik, I.I.
AU - Steele, Brad A.
PY - 2017
DA - 2017/02/16
PB - American Chemical Society (ACS)
SP - 1808-1813
IS - 8
VL - 121
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2017_Steele,
author = {I.I. Oleynik and Brad A. Steele},
title = {Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure},
journal = {Journal of Physical Chemistry A},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {feb},
url = {https://doi.org/10.1021/acs.jpca.6b12900},
number = {8},
pages = {1808--1813},
doi = {10.1021/acs.jpca.6b12900}
}
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MLA
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Steele, Brad A., and I.I. Oleynik. “Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure.” Journal of Physical Chemistry A, vol. 121, no. 8, Feb. 2017, pp. 1808-1813. https://doi.org/10.1021/acs.jpca.6b12900.