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Theory Studies on the Intermolecular Interactions of Urea Nitrate with RDX
Authors:DU Shuan-Li  ZHANG Wen-Yan  CAO Duan-Lin  HOU Su-Qing  REN Fu-De
Institution:College of Chemical Engineering and Environment,North University of China, Taiyuan 030051, China
Abstract:Six fully optimized geometries of urea nitrate cation and RDX complexes have been obtained with DFT-B3LYP and MP2 methods at the 6-311++G** level. The intermolecular interaction energies have been calculated with basis set superposition error(BSSE)and zero point energy(ZPE)correction. The nature of intermolecular interaction has been revealed by the analysis of AIM and NBO. The results indicate that the greatest binding energy of urea nitrate with RDX is -82.47kJ/mol. The O-H…O and N-H…O hydrogen bonds are important intermolecular intractions of urea nitrate cation with RDX, and the origin of hydrogen bonds is the oxygen atom offering its lone-pair electrons to the δ(O-H)<'*>, or δ(O-H)<'*> antibonding orbital. The intermolecular interactions strengthen the N-NO<,2> bond, leading to the reduced sensitivity of urea nitrate and RDX mixture explosive.
Keywords:urea nitrate  RDX  intermolecular hydrogen-bonded interactions  DFT  AIM  
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