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A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives |
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| Authors: | Qing-guo Wei Wen-jing Shi Fu-de Ren Yong Wang Jun Ren |
| Institution: | 1. College of Mechatronic Engineering, North University of China, Taiyuan, 030051, China 2. The Third Hospital of Shanxi Medical University, Taiyuan, 030053, China 3. College of Chemical Engineering and Environment, North University of China, Taiyuan, 030051, China |
| Abstract: | The changes of bond dissociation energy (BDE) in the C–NO2 bond and nitro group charge upon the formation of the molecule-cation interaction between Na+ and the nitro group of 14 kinds of nitrotriazoles or methyl derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C–NO2 bond was enhanced in comparison with that in the isolated nitrotriazole molecule upon the formation of molecule-cation interaction. The increment of the C–NO2 bond dissociation energy (ΔBDE) correlated well with the molecule-cation interaction energy. Electron density shifts analysis showed that the electron density shifted toward the C-NO2 bond upon complex formation, leading to the strengthened C-NO2 bond and the possibly reduced explosive sensitivity. C1-N2 bond turns strong upon molecule-cation interaction formation, leading to a possibly reduced explosive sensitivity. |
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