【摘要】 采用量子化学密度范函方法计算研究了氯化1-乙基-3-甲基咪唑盐([EM IM]C l)正负离子间相互作用的平衡构型和C l-离子从不同方位与咪唑阳离子的结合能.计算发现C l-可在咪唑环平面上结合形成离子键,其结合能为-368.97 kJ/mol.还可与环上的三个H原子形成氢键,其氢键键长和结合能分别为0.2000 nm/-378.03 kJ/mol、0.2339 nm/-344.69 kJ/mol和0.2301 nm/-346.01 kJ/mol.结合能包括氢键作用能和正负离子的静电作用能,后者为主要贡献.从理论上展示了该离子液体的氢键结构.更多还原

【Abstract】 Geometry of 1-ethyl-3-methylimidazolium chloride（\Cl） and combination energy of Cl^-and \⁺indifferent direction are calculated and studiedby density function theory（DFT） method of quantum chemistry.It is found that Cl^-can combine with H atom on imidazolium ring plane in ionic bond and the combination energy is-368.97kJ/mol.That Cl^-can combine with three H atoms in imidazolium ring and form stranger hydrogen bond.The distances of three hydrogen bonds and the combination energies are 0.2000 nm/-378.03 kJ/mol、 0.2339 nm/-34.69 kJ/mol和0.2301 nm/-346.01 kJ/mol respectively.The combination energy includes hydrogen bond energy and electrostatic energy of ionic-pair,and contribution of the later is main.Geometries of hydrogen bonds are shown in theory.更多还原