title: 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.
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.
authors.affiliation: College of Mechatronic Engineering, North University of China, and The Third Hospital of Shanxi Medical University, Taiyuan, 030051, China.
authors.forename: Qing-guo
authors.initials: QG
authors.lastname: Wei
authors.forename: Wen-jing
authors.initials: WJ
authors.lastname: Shi
authors.forename: Fu-de
authors.initials: FD
authors.lastname: Ren
authors.forename: Yong
authors.initials: Y
authors.lastname: Wang
authors.forename: Jun
authors.initials: J
authors.lastname: Ren