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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Aromatic Systems as Charge Insulators: Their Simultaneous Interaction with Anions and Cations
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Aromatic Systems as Charge Insulators: Their Simultaneous Interaction with Anions and Cations

机译：作为电荷绝缘体的芳香族系统：与阴离子和阳离子的同时相互作用

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A theoretical approach, using ab initio MP2(full)/6-31++G and MP2(full)/6-311++G levels, has been used to characterize the interaction of the π-cloud of C_6F_6 with cations (Y~+ = Li~+, Na~+, and K~+). In addition, the situation where C_6H_6 and C_6F_6 simultaneously interact with an anion (X~- = F~-, Cl~-, and Br~-) and a cation in opposite faces of the aromatic ring has been studied. For comparative purposes, other dispositions, such as those of the isolated cations and the anions and the complexes between neutral XY salts and the aromatic systems, have been considered. Complexes where the π-cloud of the aromatic ring interacts with a cation or, simultaneously, with a cation and an anion have been found to be mimima structures. However, these complexes show high relative energies when compared to other minima of the potential hypersurface. The interaction energy has been decomposed into MEP, polarization and charge-charge interaction terms.
机译：从头开始使用MP2（完整）/ 6-31 ++ G和MP2（完整）/ 6-311 ++ G的一种理论方法来表征C_6F_6的π云与阳离子（Y 〜+ = Li〜+，Na〜+和K〜+）。另外，研究了C_6H_6和C_6F_6同时与阴离子（X〜-= F〜-，Cl〜-和Br〜-）和芳香环相对面上的阳离子相互作用的情况。为了进行比较，已经考虑了其他处置，例如分离的阳离子和阴离子的处置，以及中性XY盐与芳族体系之间的络合物。已经发现其中芳香环的π-云与阳离子或同时与阳离子和阴离子相互作用的络合物是最小的结构。但是，与潜在超曲面的其他最小值相比，这些配合物显示出较高的相对能。相互作用能已分解为MEP，极化和电荷-电荷相互作用项。

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