摘要
运用密度泛函理论在B3LYP/6-31G水平上求得高聚物粘结剂与硅烷偶联剂混合体系的4种优化构型,经零点振动能和基组叠加误差校正后求得混合体系的最大结合能为24.51 kJ/mol。原子静电荷和自然键轨道分析表明,高聚物粘结剂与硅烷偶联剂之间存在较强的电荷转移,分子间存在H…O和F…H等弱氢键作用。该文可为高聚物粘结炸药高能体系中高聚物与偶联剂分子间相互作用的理论研究提供参考。
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.
出处
《南京理工大学学报》
EI
CAS
CSCD
北大核心
2009年第5期682-686,691,共6页
Journal of Nanjing University of Science and Technology
基金
冲击波物理与爆轰物理国防科技重点实验室基金(9140C6711010805)
国家自然科学基金(10776022)
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
polymeric binders
silane coupling agents
intermolecular interaction
nature bond orbital analysis
