Journal of Organometallic Chemistry, volume 769, pages 94-99
Structure and bonding of novel paddle-wheel diiridium polynitrogen compounds: A stronger iridium–iridium bonding by density functional theory
Lihong Tang
1
,
Huibin Guo
1
,
Jinhui Peng
2
,
Ping Ning
1
,
Kai Li
1
,
Junyan Li
1
,
JUNJIE GU
1
,
QIANSHU LI
3
Publication type: Journal Article
Publication date: 2014-10-01
Journal:
Journal of Organometallic Chemistry
Quartile SCImago
Q3
Quartile WOS
Q2
Impact factor: 2.3
ISSN: 0022328X
Materials Chemistry
Organic Chemistry
Biochemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The equilibrium geometries, thermochemistry, and bonding of diiridium polynitrogen compounds Ir2(N5)4 were predicted using density functional theory. For Ir2(N5)4 the preferred structure was a novel paddle wheel structure. Natural bonding orbital (NBO) analysis indicated that the bonding between the metal atom and the five-membered ring was predominantly ionic for Ir2(N5)4 species. In addition, Nucleus independent chemical shift (NICS) values confirmed that the planar N5− exhibited aromaticity in Ir2(N5)4. The dissociation energies into mononuclear fragments for Ir2(N5)4 were predicted to be 155.1 (149.7) kcal/mol, but Ir2(N5)4 is thermodynamically unstable with respect to dissociation into Ir2(N5)3 + N5. Our most remarkable structural finding is the extremely short Iridium–Iridium distance (2.394 A, MPW1PW91) predicted for the paddle wheel structure of Ir2(N5)4. The new class of potential compounds was predicted stable enough for practical applications as high-energy density materials (HEDMs).
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Tang L. et al. Structure and bonding of novel paddle-wheel diiridium polynitrogen compounds: A stronger iridium–iridium bonding by density functional theory // Journal of Organometallic Chemistry. 2014. Vol. 769. pp. 94-99.
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Tang L., Guo H., Peng J., Ning P., Li K., Li J., GU J., LI Q. Structure and bonding of novel paddle-wheel diiridium polynitrogen compounds: A stronger iridium–iridium bonding by density functional theory // Journal of Organometallic Chemistry. 2014. Vol. 769. pp. 94-99.
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TY - JOUR
DO - 10.1016/j.jorganchem.2014.07.008
UR - https://doi.org/10.1016/j.jorganchem.2014.07.008
TI - Structure and bonding of novel paddle-wheel diiridium polynitrogen compounds: A stronger iridium–iridium bonding by density functional theory
T2 - Journal of Organometallic Chemistry
AU - Tang, Lihong
AU - Guo, Huibin
AU - Peng, Jinhui
AU - Ning, Ping
AU - Li, Kai
AU - Li, Junyan
AU - GU, JUNJIE
AU - LI, QIANSHU
PY - 2014
DA - 2014/10/01 00:00:00
PB - Elsevier
SP - 94-99
VL - 769
SN - 0022-328X
ER -
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@article{2014_Tang,
author = {Lihong Tang and Huibin Guo and Jinhui Peng and Ping Ning and Kai Li and Junyan Li and JUNJIE GU and QIANSHU LI},
title = {Structure and bonding of novel paddle-wheel diiridium polynitrogen compounds: A stronger iridium–iridium bonding by density functional theory},
journal = {Journal of Organometallic Chemistry},
year = {2014},
volume = {769},
publisher = {Elsevier},
month = {oct},
url = {https://doi.org/10.1016/j.jorganchem.2014.07.008},
pages = {94--99},
doi = {10.1016/j.jorganchem.2014.07.008}
}