Ionic liquid, as a green solvent, has caused widespread concern. The intermolecular interaction of [ DMIM ] [ BF4 ] was investigated by B3LYP/6 -311 + +G(d, p) basis set. The corrected intermolecular interaction energies of the [ Dmim] [ BF4] were - 1 100. 09 kj/mol. Natural bonding orbital analysis and AIM were performed to study the structure and intramolecular hydrogen bonds.%离子液体作为一种新型绿色溶剂,已引起广泛关注.采用密度泛函理论,在B3LYP/6-311++G(d,p)水平下,计算2-甲基咪唑与四氟硼酸结合能为-1100.09 kJ/mol,并且采用NBO理论与AIM研究其结构与分子内氢键作用.
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