南京理工大学学报（自然科学版）2009，Vol.33Issue(5)：682-686,691,6.
高聚物粘结剂与硅烷偶联剂分子间相互作用
Intermolecular Interactions of Polymeric Binders and Silane Coupling Agents
摘要
Abstract
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.关键词
高聚物粘结剂/硅烷偶联剂/分子间相互作用/自然键轨道分析Key words
polymeric binders/silane coupling agents/intermolecular interaction/nature bond orbital analysis分类
化学化工引用本文复制引用
张艳丽,姬广富,龚自正..高聚物粘结剂与硅烷偶联剂分子间相互作用[J].南京理工大学学报（自然科学版）,2009,33(5):682-686,691,6.基金项目
冲击波物理与爆轰物理国防科技重点实验室基金(9140C6711010805) （9140C6711010805）
国家自然科学基金(10776022) （10776022）
