Chemical Physics Letters, volume 639, pages 166-171
Structure, energetics, and bonding of novel potential high energy density materials Rh2(N5)4: A DFT study
Lihong Tang
1
,
Shuangyou Bao
1
,
Jinhui Peng
2
,
Kai Li
1
,
Ping Ning
1
,
Huibin Guo
1
,
Tingting Zhu
1
,
JUNJIE GU
1
,
QIANSHU LI
3
Publication type: Journal Article
Publication date: 2015-10-01
Journal:
Chemical Physics Letters
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.8
ISSN: 00092614
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Theoretical studies examining a series of binuclear transition metal pentazolides Rh2(N5)4 predict paddle wheel type structures with very short metal–metal distances. Natural bonding orbital analysis indicated that the bonding between the metal atom and the five-membered ring is predominantly ionic for Rh2(N5)4 species, and a high-order metal–metal multiple bonding exists between the two metal atoms. In addition, the presence of the delocalized π orbital plays an important role in the stabilization of Rh2(N5)4. Nucleus independent chemical shift values confirm that the planar N5− exhibits aromaticity. The dissociation energies into mononuclear fragments are predicted for Rh2(N5)4.
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Citations by journals
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Canadian Journal of Chemistry
1 publication, 16.67%
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Structural Chemistry
1 publication, 16.67%
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RSC Advances
1 publication, 16.67%
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Applied Surface Science
1 publication, 16.67%
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Composites Part B: Engineering
1 publication, 16.67%
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Russian Chemical Reviews
1 publication, 16.67%
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1
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Citations by publishers
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2
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Elsevier
2 publications, 33.33%
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Canadian Science Publishing
1 publication, 16.67%
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Springer Nature
1 publication, 16.67%
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Royal Society of Chemistry (RSC)
1 publication, 16.67%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 16.67%
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- We do not take into account publications without a DOI.
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Tang L. et al. Structure, energetics, and bonding of novel potential high energy density materials Rh2(N5)4: A DFT study // Chemical Physics Letters. 2015. Vol. 639. pp. 166-171.
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Tang L., Bao S., Peng J., Li K., Ning P., Guo H., Zhu T., GU J., LI Q. Structure, energetics, and bonding of novel potential high energy density materials Rh2(N5)4: A DFT study // Chemical Physics Letters. 2015. Vol. 639. pp. 166-171.
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TY - JOUR
DO - 10.1016/j.cplett.2015.09.019
UR - https://doi.org/10.1016/j.cplett.2015.09.019
TI - Structure, energetics, and bonding of novel potential high energy density materials Rh2(N5)4: A DFT study
T2 - Chemical Physics Letters
AU - Tang, Lihong
AU - Bao, Shuangyou
AU - Peng, Jinhui
AU - Li, Kai
AU - Ning, Ping
AU - Guo, Huibin
AU - Zhu, Tingting
AU - GU, JUNJIE
AU - LI, QIANSHU
PY - 2015
DA - 2015/10/01 00:00:00
PB - Elsevier
SP - 166-171
VL - 639
SN - 0009-2614
ER -
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@article{2015_Tang,
author = {Lihong Tang and Shuangyou Bao and Jinhui Peng and Kai Li and Ping Ning and Huibin Guo and Tingting Zhu and JUNJIE GU and QIANSHU LI},
title = {Structure, energetics, and bonding of novel potential high energy density materials Rh2(N5)4: A DFT study},
journal = {Chemical Physics Letters},
year = {2015},
volume = {639},
publisher = {Elsevier},
month = {oct},
url = {https://doi.org/10.1016/j.cplett.2015.09.019},
pages = {166--171},
doi = {10.1016/j.cplett.2015.09.019}
}