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Quantum Chemical Study on the Interactions of NO 3 with RDX and Four Decomposition Intermediates
Author(s) -
Zhang Jidong,
Cheng Xinlu,
Zhao Feng
Publication year - 2010
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200900102
Subject(s) - decomposition , quantum chemical , density functional theory , molecule , chemistry , computational chemistry , binding energy , chemical process of decomposition , process (computing) , organic chemistry , atomic physics , physics , computer science , operating system
Recently, NO 3 (nitrate radical) was predicted to be formed during the decomposition of RDX. However, experimental studies of the gaseous products have never detected it. In order to verify the prediction, we studied the interactions of NO 3 with RDX and four RDX decomposition intermediates (RDR, C 3 H 5 N 5 O 4 , OST, and TAZ) by using density functional theory (DFT). It is found that NO 3 radical can be converted into NO 2 during the process of interactions with the above‐mentioned five molecules. In other words, NO 3 radical can be consumed in these processes, which gives an explanation for the disappearance of NO 3 . Transition state theory (TST) calculations lead to the same results. The binding energies are calculated to estimate the strength of interactions. The energy of NO 3 with RDR is the largest, which indicates this process is most likely to occur. Our calculation provides a support to the prediction of the formation of NO 3 .