【摘要】 本文用HyperChem 7的AM1方法研究了不同胺类捕收剂几何构型和净电荷、前沿分子轨道构成等电子结构参数,探讨了这些参数对胺类药剂的捕收能力的影响。结果表明,伯胺、仲胺、叔胺电荷的电量、EHOMO和ELUMO、ELUMO-HOMO等电子结构参数与季胺有较大差别,从药剂键合原子N的净电荷、提供电子和形成反馈键的能力来分析,胺类的捕收性能:叔胺>仲胺>伯胺。利用量子化学计算的结果,单从前线轨道能隙ELUMO-HOMO来考虑,胺类的捕收性能:季胺>叔胺>仲胺>伯胺。更多还原

【Abstract】 Parameters of the electronic structure and geometric configuration of different amine collecting agents, net charge and the constituents of front molecular orbital were studied using the HyperChem 7Austin Model 1. The collecting performances of amines determined from the analysis of the net charge the N atom, electron supply and capacity for back-bonding is tertiary amine>secondary amine>primary amine.By using the calculation result of computational quantum chemistry and only considering ELUMO-HOMO, the collecting performance of amines is quantenary amine>tertiary amine>secondary amine>primary amine.更多还原