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Intermolecular Interactions of Polymeric Binders and Silane Coupling Agents


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Intermolecular Interactions of Polymeric Binders and Silane Coupling Agents
ZHANG Yan-li12JI Guang-fu2GONG Zi-zheng3
1.Institute of High Pressure and High Temperature Physics,Southwest Jiaotong University,Chengdu 610031,China;2.Laboratory for Shock Wave and Detonation Physics Research,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China;
polymeric binders silane coupling agents intermolecular interaction nature bond orbital analysis
Four fully optimized geometries of the mixture of polymeric binders and silane coupling agents are obtained by means of the density functional theory at the B3LYP/6-31G level.The intermolecular interaction energies are calculated with zero point energy correction and basis set superposition error correction.The largest corrected intermolecular interaction of the mixture is 24.51 kJ/mol.Atomic net charges and nature bond orbit are analysed.The charge transfer between two molecules is great.The weak hydrogen bonds are formed in H…O and F…H.These provide a useful datum for theoretical study on intermolecular interaction of polymeric binders and coupling agents in polymer bonded explosives.


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Last Update: 2012-11-19