【摘要】 用密度泛函理论在B3LYP/6-31G*的计算水平上研究了不同烷基链长的氯代N-甲基吗啉.通过计算可知,N甲-基乙基吗啉与1个Cl-形成的离子液体主要有3种构型(mon型、nop型和orth型)6种位置.每个位置形成了3个氢键,其中与吗啉环上的氢形成的氢键最强,键长最短.吗啉环上甲基或乙基上的H原子和Cl-形成相对较弱的氢键相互作用,有利于增强离子对的稳定性.对于N-甲基乙基吗啉、N-甲基丙基吗啉和N-甲基丁基吗啉,随着烷基链的增长,Cl-与吗啉环上的H原子形成的氢键键长逐渐增大,Cl原子与不同链长烷基取代基N-甲基吗啉结合的能力减弱.更多还原

【Abstract】 By using at density functional theory(DFT)at B3LYP/6-31G* levels,The morpholinium ionic liquid with different substituent length have been studied.The computed results indicate that the ionic liquid formed by N-methyl ethyl morpholinium and a chlorine ion has three structure(mon,nop,orth)and six position.Three hydrogen bond have been formed in each position,The hydrogen bond between chlorine ion and hydrogen atom in morpholinium ring is strongest and shortest.The hydrogen bond between chlorine ion and hydrogen atom in methyl or ethyl is weaker,which can strengthen the stability of ion pair.For N-methyl ethyl morpholinium,N-methyl propyl morpholinium and N-methyl butyl morpholinium,as the alkyl length becomes longer,the hydrogen bond length between chlorine ion and hydrogen atom in morpholinium ring becomes longer,the binding energy between chlorine ion and morpholinium with different alkyl length becomes weaker.更多还原