4,5-二溴-1-丙基-3-甲基咪唑和1-丙基-3-甲基咪唑基离子液体的密度泛函研究

DENSITY FUNCTIONAL STUDY ON 4,5-DIBROMO-1-PROPYL-3-METHYLIMIDAZOLYL AND 1-PROPYL-3-METHYLIMIDAZOLYL HEXAFLUOROPHOSPHATE LIQUID

采用密度泛函理论和DNP基组,对比研究了4,5-二溴-1-丙基-3-甲基咪唑和1-丙基-3-甲基咪唑与[PF6]-的相互作用。计算结果表明,H2原子和丙基支链氢原子与[PF6]-的氟原子相互作用形成氢键。[PMIM]+[PF6]-的最低未占轨道(LUMO)是分布在咪唑环上的p*轨道,而[PMIM-Br]+[PF6]-的LUMO为环原子和Br原子构成的s*轨道。

The interaction of 4,5-dibromo-1-propyl-3-methylimidazole and 1-propyl-3-methylimidazole with [PF6]-was comparatively studied.The calculated results suggested that H2 and the propyl side-chain hydrogen atoms interact with fluorine atoms of [PF6]-to form hydrogen bondings.The lowest unoccupied molecular orbital（LUMO） of [PMIM]＋[PF6]-is the p type orbital distributed on the imidazole ring,but that of [PMIM-Br]＋[PF6]-is the s type orbital composed of ring and bromine atoms.