ChemInform, volume 33, issue 47
ChemInform Abstract: Ab initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials.
Publication type: Journal Article
Publication date: 2010-05-18
General Medicine
Abstract
Geometry optimization and harmonic vibrational frequency calculations have been carried out on various structures and low-lying, high- and low-spin electronic states of Al2N4 and AlNn clusters, where n = 4 to 7, at the B3LYP, MP2, and QCISD levels. The aim of these calculations was to search for states/structures that may be suitable candidates as precursors of high energy density materials. Well-bound charge-transfer states/structures with activated NN bonds were obtained. The exothermicities of the decomposition reactions of these states/structures to N2 molecules were computed at up to the RCCSD(T)/aug-cc-pVQZ(no g) level of theory. The most exothermic decomposition reaction considered is AlN6 Cs Al·NN2N2N (N6 ring), 4A‘ ‘, (a‘)1(a‘)1(a‘ ‘)1 → Al + 3N2. The calculated ΔH298 K is −226 kcal/mol, giving an energy release of over 75 kcal/mol per N2 molecule. We conclude that AlNn systems are potential precursors of high energy density materials. In addition, the HOMOs of these states/structures have been e...
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Russian Chemical Reviews
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
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Lee E. P., Dyke J. R., Claridge R. P. ChemInform Abstract: Ab initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials. // ChemInform. 2010. Vol. 33. No. 47.
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Lee E. P., Dyke J. R., Claridge R. P. ChemInform Abstract: Ab initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials. // ChemInform. 2010. Vol. 33. No. 47.
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TY - JOUR
DO - 10.1002/chin.200247003
UR - https://doi.org/10.1002/chin.200247003
TI - ChemInform Abstract: Ab initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials.
T2 - ChemInform
AU - Lee, Edmond P.F.
AU - Dyke, John R.
AU - Claridge, Rob P
PY - 2010
DA - 2010/05/18 00:00:00
PB - Wiley
IS - 47
VL - 33
SN - 0931-7597
SN - 1522-2667
ER -
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@article{2010_Lee,
author = {Edmond P.F. Lee and John R. Dyke and Rob P Claridge},
title = {ChemInform Abstract: Ab initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials.},
journal = {ChemInform},
year = {2010},
volume = {33},
publisher = {Wiley},
month = {may},
url = {https://doi.org/10.1002/chin.200247003},
number = {47},
doi = {10.1002/chin.200247003}
}