4,5-二溴-1-丁基-3-甲基咪唑三氟甲磺酸盐阴阳离子相互作用的密度泛函研究

摘要

采用密度泛函理论和DNP基组研究了4,5-二溴-1-丁基-3-甲基咪唑三氟甲磺酸盐阴阳离子的相互作用.计算结果表明,两对阴阳离子对中H2、环上甲基的氢原子、丁基上的氢原子和三氟磺酸根的氧原子而不是氟原子形成氢键.两对阴阳离子中有微弱的卤键作用,而一对阴阳离子中没有卤键作用.在气相状态下,氢键比卤键更容易形成.%The density functional theory and DNP basis set were employed to study 1-pair and 2-pair cation-anion interactions of 4,5-dibromo-1-butyl-3-methylimidazolium trifluoromethane sulfonate.The calculated results revealed that hydrogen bonds were formed between H2 atom,the ring methyl group,and the butyl side-chain hydrogen atoms and oxygen atoms of trifluoromethane sulfonate anion rather than fluorine atoms in the 2-pair anion-cation.The weak halogen bonding was present in 2-pair cation-anion but absent in 1-pair cation-anion.Hydrogen bond forms more easily than halogen bond does in cation-anion of gas phase.