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Impact sensitivity and nucleus-independent chemical shift for aromatic explosives
Nucleus-independent chemical shift (NICS) is used to evaluate the security of hazardous materials for the first time. A new descriptor, NICS 0 × E total , is provided to predict the impact sensitivity (H 50 ) for 37 explosives with an aromatic ring, where NICS 0 represents the calculated NICS data...
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Published in: | Molecular simulation 2013-08, Vol.39 (9), p.716-720 |
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Main Authors: | , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | Nucleus-independent chemical shift (NICS) is used to evaluate the security of hazardous materials for the first time. A new descriptor, NICS
0
× E
total
, is provided to predict the impact sensitivity (H
50
) for 37 explosives with an aromatic ring, where NICS
0
represents the calculated NICS data at the centre of the aromatic ring and E
total
is the calculated molecular total energy by density functional theory. The logarithm of H
50
and NICS
0
× E
total
meets a simple linear relationship as y = 4.6-0.3x, where y is log(NICS
0
× E
total
) and x is log(H
50
). The correlation coefficient R
2
( ≈ 0.92) is very close to 1, which testifies that the above relation is reliable. The new descriptor can also be used to evaluate the security of other hazardous explosives with the typical aromatic molecular structures, such as tetrazine, tetrazole and so on. |
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ISSN: | 0892-7022 1029-0435 |
DOI: | 10.1080/08927022.2012.762096 |