Advanced Materials Research, volume 924, pages 233-252
Characterizations of Novel Binuclear Transition Metal Polynitrogen Compounds: M2(N5)4 (M=Co, Rh and Ir)
3
Xi’An Modern Chemistry Research Institute
Publication type: Journal Article
Publication date: 2014-04-17
Journal:
Advanced Materials Research
Quartile SCImago
— Quartile WOS
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Impact factor: —
ISSN: 16628985
General Engineering
Abstract
Theoretical studies on a series of binuclear transition metal pentazolides M2(N5)4(M=Co, Rh and Ir) predict Paddlewheel-type structures with very short metal-metal distances suggesting high-order metal-metal multiple bonds. Natural Bonding Orbital (NBO) analysis have indicated that the bonding between the metal atom and the five-membered ring is predominantly ionic for each M2(N5)4species, 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 this metal-polynitrogen species. Nucleus independent chemical shift (NICS) values confirm that the planar N5exhibits aromaticity in these M2(N5)4species. The values of NICS(0.0), NICS(0.5) and NICS(1.0) for Co2(N5)4are larger than those of the other two M2(N5)4species (M=Rh and Ir), with the order of Co2(N5)4>Rh2(N5)4>Ir2(N5)4. The dissociation energies into Mononuclear Fragments for M2(N5)4(M=Co, Rh and Ir) are predicted to be 82.9 (85.7), 139.9 (113.2), and 155.1 (149.7) kcal/mol, respectively. However, the dissociation energies for the loss of one pentazolato group from the M2(N5)4analysis have indicated that the Co2(N5)4is relatively higher at ~40 kcal/mol. Thermochemistry suggests Co2(N5)4to be a viable species.
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Tang L. H. et al. Characterizations of Novel Binuclear Transition Metal Polynitrogen Compounds: M2(N5)4 (M=Co, Rh and Ir) // Advanced Materials Research. 2014. Vol. 924. pp. 233-252.
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Tang L. H., Guo H. B., LI Q., Peng J., GU J., Xiao L. B. Characterizations of Novel Binuclear Transition Metal Polynitrogen Compounds: M2(N5)4 (M=Co, Rh and Ir) // Advanced Materials Research. 2014. Vol. 924. pp. 233-252.
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TY - JOUR
DO - 10.4028/www.scientific.net/amr.924.233
UR - https://doi.org/10.4028/www.scientific.net/amr.924.233
TI - Characterizations of Novel Binuclear Transition Metal Polynitrogen Compounds: M2(N5)4 (M=Co, Rh and Ir)
T2 - Advanced Materials Research
AU - Tang, Li Hong
AU - Guo, Hui Bin
AU - LI, QIAN-SHU
AU - Peng, Jin-Hui
AU - GU, JUN-JIE
AU - Xiao, Li Bai
PY - 2014
DA - 2014/04/17 00:00:00
PB - Trans Tech Publications
SP - 233-252
VL - 924
SN - 1662-8985
ER -
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@article{2014_Tang,
author = {Li Hong Tang and Hui Bin Guo and QIAN-SHU LI and Jin-Hui Peng and JUN-JIE GU and Li Bai Xiao},
title = {Characterizations of Novel Binuclear Transition Metal Polynitrogen Compounds: M2(N5)4 (M=Co, Rh and Ir)},
journal = {Advanced Materials Research},
year = {2014},
volume = {924},
publisher = {Trans Tech Publications},
month = {apr},
url = {https://doi.org/10.4028/www.scientific.net/amr.924.233},
pages = {233--252},
doi = {10.4028/www.scientific.net/amr.924.233}
}