【摘要】 用密度泛函理论在B3LYP/6-31G*的计算水平上研究了同种阳离子不同阴离子或同种阴离子不同阳离子的吗啉型离子液体对其优化结构和结合能的影响.结果表明:同一种离子液体形成两种构型(mon构型和orth构型),阴阳离子间主要通过6个氢键相互作用,除了乙醇N-甲基吗啉二氯中最强的氢键是Cl-与O原子上的H原子形成的氢键外,其他两种阳离子,卤素离子与吗啉环上3位和4位碳上的氢质子之间的氢键作用最强;所有的反应均是放热反应,阴阳离子之间的相互作用能非常大,说明阴阳离子之间均形成较强的相互作用,不同的阴离子和阳离子对其结合能都有影响.更多还原

【Abstract】 By using at density functional theory(DFT) at B3LYP/6-31G* levels,The effect of optimized geometries and binding energies of morpholinium ionic liquid have been studied by different anions or cations.The computed results indicate that the hydrogen bond between halogen ion and hydrogen atom connected with 3 carbon or 4 carbon in morpholinium ring is strongest,except that the hydrogen bond between chlorine ion and hydrogen atom connected with oxygen atom is strongest.All reactions are exothermic,the binding energies between anions or cations are very larger that indicate reciprocity between anions or cations are very stronger.Different anions or cations can affect their binding energies.更多还原