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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Which Is The Best Sandwich Compound? Hexaphenylbenzene Substituted By Sandwich Compounds Bearing Sc, Cr, and Fe
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Which Is The Best Sandwich Compound? Hexaphenylbenzene Substituted By Sandwich Compounds Bearing Sc, Cr, and Fe

机译：最好的三明治化合物是哪一种？六价铬夹杂物取代六苯基苯

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摘要

The electronic properties of nine different hexaarylbenzene molecules substituted by sandwich compounds have been studied by applying density functional theory. Different structures and the particular electron donor power of these systems have been considered in order to analyze their oxidant capacity, using bis(ciclopentadienyl) scandium, ferrocene, and bis(benzene)chromium as sandwich compounds. Both monometallic and bimetallic combinations are investigated. According to the ionization energies and electron affinities, compounds with Cr are nucleophiles and represent the best electron donors, whereas compounds with Sc are electrophiles and represent the best electron acceptors. The worse electron donor or acceptor is hexakis(4-ferrocenyl phenyl) benzene. This is very significant, as it implies that the very well-known electronic properties of hexakis(4-ferrocenyl phenyl) benzene can be improved by substituting with other metals, such as Sc and Cr. This suggests several possible applications for these compounds.
机译：应用密度泛函理论研究了被夹心化合物取代的九种不同的六芳基苯分子的电子性质。为了使用双（环戊二烯基）scan，二茂铁和双（苯）铬作为夹心化合物来分析其氧化能力，已考虑了这些系统的不同结构和特定的电子给体功率。研究了单金属和双金属的组合。根据电离能和电子亲和力，具有Cr的化合物是亲核试剂，代表最佳的电子供体，而具有Sc的化合物是亲电子试剂，代表最佳的电子受体。最差的电子供体或受体是六（4-二茂铁基苯基）苯。这是非常重要的，因为这意味着可以通过用其他金属（例如Sc和Cr）取代来改善六（4-二茂铁基苯基）苯的众所周知的电子性能。这表明这些化合物有几种可能的应用。

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