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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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Bibliographic Details
Published in:Molecular simulation 2013-08, Vol.39 (9), p.716-720
Main Authors: Zhou, Yang, Du, Jun-Liang, Long, Xin-Ping, Shu, Yuan-Jie
Format: Article
Language:English
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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.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927022.2012.762096