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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Edge Effects in Benzenoid and Total Resonant Sextet Benzenoid Hydrocarbons and Clar's Sextet Principle
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Edge Effects in Benzenoid and Total Resonant Sextet Benzenoid Hydrocarbons and Clar's Sextet Principle

机译：边缘效应在苯胞外和总共共振Sextet苯胞外烃和Clar的Sextet原则

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摘要

Because the effect of a benzenoid perimeter edge on a sextet pattern is of paramount importance, trends in the degree of sextet aromaticity are determined. The spectacular structural isomorphism between the total set of benzenoid hydrocarbons and its strain-free total resonant sextet (TRS) subset as described herein is an unequivocal demonstration of the validity of the Clar sextet principle. Aromaticity and the Clar's sextet principle are intricately related which form the basis of this isomorphism. Hexagons on the edge of a polycyclic benzenoid hydrocarbon tend to have higher spin density, have a higher probability of sextet residence, be more reactive to substitution reactions, and have a perimeter topology described by four distinct parameters by means of a very simple relation. It is shown that because the location of Clar sextets in TRS benzenoids is totally fixed, the relative order of ring aromaticity of the peripheral benzene hexagons can be predicted from their topology. Using Bosanac and Gutman's energy effect (ef) and Aihara's bond resonance energy, we show for the first time that the relative order of decreasing ring aromaticity for perimeter edge hexagons in any specific TRS benzenoid is quarto > trio > duo > solo > empty. TRS benzenoid hydrocarbons are those isomers in benzenoids having their number of formula carbons divisible by six and a maximum number of perimeter bay regions (eta(o)) given by eta(0)(TRS) = (1/2)N-H(sextet) - 3 + F. N-H(sextet) is the number of formula hydrogens and F is the number of perimeter fjords (triplet of adjacent bay regions); for strain-free TRS benzenoids, F = 0.
机译：因为苯突突周边缘对六号图案的影响是至关重要的，所以确定六礁芳香度的趋势。如本文所述的苯单形烃总组与其无菌的总共共振Sextet（TRS）子集之间的壮观结构构态是Clar Sextet原理的有效性的明确展示。芳香性和Clar的Sextet原则是错综复杂的，其构成了这种同构的基础。多环苯型烃的边缘上的六边形倾向于具有更高的旋转密度，具有更高的六号住宅概率，对取代反应更具反应，并且通过一个非常简单的关系具有四个不同参数的周边拓扑。结果表明，因为TRS苯偶联中的Clar Sextets的位置完全固定，因此可以从其拓扑中预测外周苯六边形的环芳香性的相对阶。使用Bosanac和Gutman的能量效应（EF）和Aihara的债券共振能量，我们首次展示了在任何特定TRS苯所述植物中的周边边缘六边形降低的相对顺序是Quarto> Trio> Duo> Solo>空。 Trs苯茴香烃是具有它们的苯甲骨数的那些异构体，其通过六个和最大的周边湾区域（TRS）=（1/2）NH（SEXTET）提供的最大周边湾区域（ETA（O）） - 3 + F.NH（SEXTET）是式氢化物的数量，F是周边峡湾的数量（相邻湾区的三联体）;对于无菌的TRS苯突，F = 0。

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