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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural characterization of the 1-butyl-3-methylimidazolium chloride ion pair using a initio methods
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Structural characterization of the 1-butyl-3-methylimidazolium chloride ion pair using a initio methods

机译：使用引发方法对1-丁基-3-甲基咪唑鎓氯离子对的结构表征

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Ab initio theoretical methods are used to investigate the gas-phase ion pairs of the ionic liquid 1-butyl-3-methylimidazolium chloride. Multiple stable conformers with the chloride anion positioned (in-plane) around the imidazolium ring or above the C-2-H bond are determined. The relative energy ordering of the conformers is examined at the B3LYP, MP2, and CCSD(T) levels. Zero-point energies, BSSE, and basis set effects are examined. For accurate results, correlation (dispersion) effects must be included. The most stable conformers are essentially degenerate and have the chloride H-bonding to, or lying above, the C-2-H bond. Other conformers are found to lie similar to 30 and similar to 60 kJ mol(-1) higher in energy. Results are compared with those from recent simulations and experimental studies. The effect of the chloride anion on rotation of the butyl chain is investigated and found to lower some rotational barriers while enhancing others. The origin of the rotational barriers is determined. The number and type of hydrogen bonds formed between the imidazolium cation and chloride anion is found to vary significantly among conformers. No evidence of a possible intra C-alkyl-H center dot center dot center dot pi interaction is obtained; however, hints of a Cl center dot center dot center dot pi interaction are found. The vibrational spectrum of each conformer is examined, and the origin of multiple (H-bonding) features in the vibrational spectrum of the ionic liquid explained.
机译：从头开始使用理论方法研究离子液体1-丁基-3-甲基咪唑鎓氯化物的气相离子对。确定了多个稳定的构象异构体，其中氯离子位于咪唑鎓环周围或在C-2-H键上方（面内）。在B3LYP，MP2和CCSD（T）级别检查构象子的相对能量顺序。检验了零点能量，BSSE和基集效应。为了获得准确的结果，必须包括相关（分散）效应。最稳定的构象异构体基本上是简并的，并且具有与C-2-H键或位于C-2-H键上方的氯化物H键。发现其他构象异构体的能量更高，类似于30和60 kJ mol（-1）。将结果与最新模拟和实验研究的结果进行比较。研究了氯阴离子对丁基链旋转的影响，发现降低了一些旋转屏障，同时增强了其他屏障。确定旋转屏障的原点。发现在构象异构体之间，咪唑阳离子和氯离子之间形成的氢键的数量和类型明显不同。没有获得可能的内部C-烷基-H中心点中心点中心点pi相互作用的证据。但是，发现了Cl中心点中心点中心点pi相互作用的提示。检查每个构象异构体的振动光谱，并解释离子液体振动光谱中多个（H键）特征的起源。

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