Theory Studies on the Intermolecular Interactions of Urea Nitrate with RDX |
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Authors: | DU Shuan-Li ZHANG Wen-Yan CAO Duan-Lin HOU Su-Qing REN Fu-De |
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Institution: | College of Chemical Engineering and Environment,North University of China, Taiyuan 030051, China |
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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. |
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Keywords: | urea nitrate RDX intermolecular hydrogen-bonded interactions DFT AIM |
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