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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the nature of hypercoordination in dihalogenated perhalocyclohexasilanes
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On the nature of hypercoordination in dihalogenated perhalocyclohexasilanes

机译：二卤代全卤代环六硅烷中超配位的性质

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Hypercoordination in silicon has long been reviewed. Dihalogenated perhalocyclohexasilane inverse sandwich complexes (ISCs) are the only group of hypercoordinate Si complexes with anion donors that contact six neutral silicon atoms; opening prospective applications in Si self-assembled nanostructures. Hypercoordinate bonds in 16 such ISCs were studied and their anion ring interactions have been understood with respect to halides. μ6 mode of coordination was confirmed by the presence of 6 equivalent (3,-1) bond critical points through Bader's QTAIM perspective. The presence of Lewis acid sites above and below the flat Si rings were examined through a reduced density gradient (RDG) analysis, and the ability of halide anions (X' = F, Cl, Br, I) to hypercoordinate has been understood. Role of the ring halides (X) in tuning size and acidity of Lewis sites has been addressed. While the total interaction between the two anions and the ring is quantified through EDA, each SiX' hypercoordinate bond was identified as either purely ionic or transient through QTAIM computations. CDA shows that these complexes are of donor-acceptor type with significant back-donation. The analysis shows that BrF' and IF' were found to reach maximum covalency within the group. Hence in future, tuning these ISCs for construction of nanocrystalline Si structures for optoelectronic properties can essentially utilize the collective, weak yet hypercoordinate Si in these complexes.
机译：硅中的超配位早已被审查。二卤代全卤代环六硅烷逆三明治复合物（ISC）是仅有的一组超阴离子配体，其阴离子供体与六个中性硅原子接触。在硅自组装纳米结构中开辟了预期的应用。研究了16种这样的ISC中的超配位键，并了解了它们与阴离子之间的阴离子环相互作用。通过Bader的QTAIM观点，通过存在6个等效的（3，-1）键临界点，证实了μ6的协调模式。通过降低的密度梯度（RDG）分析检查了平坦Si环上方和下方的Lewis酸位点的存在，并且已经理解了卤化​​物阴离子（X'= F，Cl，Br，I）的超配位能力。已经解决了环卤化物（X）在调整Lewis位点的大小和酸度中的作用。虽然两个阴离子与环之间的总相互作用通过EDA进行了量化，但每个SiX的超配位键通过QTAIM计算被识别为纯离子键或瞬态键。 CDA显示，这些复合物属于供体-受体类型，具有明显的反向捐赠。分析表明，在该组中发现BrF'和IF'达到最大共价。因此，在将来，调整这些ISC以构建具有光电子特性的纳米晶Si结构可以从本质上利用这些配合物中的集体，弱而超坐标的Si。

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