title: Theoretical Study on the Effects of Hydrogen-Bonding and Molecule-Cation Interactions on the Sensitivity of HMX.
abstract: To assess the effects of weak interactions on the sensitivity of HMX, 11 complexes of HMX (where six of them are hydrogen-bonding complexes, and the other five are molecular-cation complexes) have been studied via quantum chemical treatment. The geometric and electronic structures were determined using DFT-B3LYP and MP2(full) methods with the 6-311++G(2df, 2p) and aug-cc-pVTZ basis sets. The changes of the bond dissociation energy (BDE) of the trigger bond (N-NO2in HMX) and nitro group charge have been computed on the detailed consideration to access the sensitivity changes of HMX. The results indicate that upon complex forming, the BDE increases and the charge of nitro group turns more negative in complexes, suggesting that the strength of the N-NO2trigger bond is enhanced and then the sensitivity of HMX is reduced. Atom-in-molecules analyses have also been carried out to understand the nature of intermolecular interactions and the strength of trigger bonds.
authors.affiliation: School of Chemical Engineering and Environment, North University of China , Taiyuan 030051, People's Republic of China.
authors.forename: Yunlu
authors.initials: Y
authors.lastname: Li
authors.affiliation: School of Chemical Engineering and Environment, North University of China , Taiyuan 030051, People's Republic of China.
authors.forename: Junpeng
authors.initials: J
authors.lastname: Wu
authors.affiliation: School of Chemical Engineering and Environment, North University of China , Taiyuan 030051, People's Republic of China.
authors.forename: Duanlin
authors.initials: D
authors.lastname: Cao
authors.affiliation: School of Chemical Engineering and Environment, North University of China , Taiyuan 030051, People's Republic of China.
authors.forename: Jianlong
authors.initials: J
authors.lastname: Wang