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Valence electronic structure of [EMIM][B(CN)(4)]: ion-pair vs. bulk description

机译：[emim] [b（cn）（4）]的价电子结构：离子对与批量描述

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The ultraviolet photoelectron spectrum of the [EMIM][B(CN)(4)] ionic liquid was recorded and analyzed. Together with different ab initio calculation methods, detailed insight into the electronic structure of this simple room temperature ionic liquid is possible. The ion-pair approximation to the liquid electronic structure was not sufficient. Therefore bulk ab initio calculations were performed on a proposed crystal structure. The modelling of bulk electronic spectra is able to explain the experimental electronic structure of the ionic liquid. Most notably, the dispersion corrected PBE calculation (PBE-D3BJ) showed good agreement with the experimental UPS spectrum. The spectra simulated by the B97-D and the BLYP-D3(BJ) functionals were also in agreement with the experimental data. The LDA approximation only provided qualitative agreement while the optB88-vdW and CX-vdW functionals were not good. However, it will be shown that many requirements have to be met in order to accurately describe the electronic structure of this ionic liquid.
机译：记录和分析[emim] [emim] [emim] [b（cn）（4）]离子液体的紫外光电子光谱。与不同的AB初始计算方法一起，对该简单室温离子液体的电子结构进行了详细的洞察。对液体电子结构的离子对近似是不够的。因此，在所提出的晶体结构上进行批量AB Initio计算。散装电子谱的建模能够解释离子液体的实验电子结构。最值得注意的是，色散校正的PBE计算（PBE-D3BJ）与实验UPS光谱显示出良好的一致性。由B97-D和BLYP-D3（BJ）功能模拟的光谱也与实验数据一致。 LDA近似仅提供定性协议，而OptB88-VDW和CX-VDW功能不好。然而，将表明必须满足许多要求以便准确地描述该离子液体的电子结构。

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    《RSC Advances》 |2019年第57期|共7页
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  • 正文语种 eng
  • 中图分类 化学;
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