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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A New Yardstick for Benzenoid Polycyclic Aromatic Hydrocarbons
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A New Yardstick for Benzenoid Polycyclic Aromatic Hydrocarbons

机译：苯系多环芳烃的新标准

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摘要

The newly introduced signature of benzenoids (a sequence of six real numbers s_i with i = 6—1) shows the composition of the π-electron partition by indicating the number of times all rings of the benzenoid are assigned 6,5,4, 3,2, or 1 π-electrons. It allows the introduction of a new ordering criterion for such polycyclic aromatic hydrocarbons by summing some of the terms in the signature. There is an almost perfect linear correlation between sums s6 + s5 and s4 + s3 for isomeric cata- or peri-fused benzenoids, so that one can sort such isomers according to ascending s6 + s5 or to descending s4 + s3 sums (the resulting ordering does not differ much and agrees with that based on increasing numbers of Clar sextets and of Kekule structures). Branched cata-condensed benzenoids have higher s6 + s5 sums than isomeric nonbranched systems. For nonisomeric peri-condensed benzenoids, both sums increase with increasing numbers of benzenoid rings and decrease with the number of internal carbon atoms. Other partial sums that have been explored are s6 + s5 + s3 and s6 + s2 + s1, and the last one appears to be more generally applicable as a parameter for the complexity of benzenoids and for ordering isomeric benzenoids.
机译：新引入的苯环化合物的签名（六个实数s_i，i = 6-1的序列）通过指示苯环化合物的所有环被赋予6,5,4,3的次数来显示π电子分区的组成，2或1个π电子。通过汇总签名中的某些术语，可以引入针对此类多环芳烃的新排序标准。对于异构催化或本聚的类苯并合物，总和s6 + s5与s4 + s3之间存在几乎完美的线性相关性，因此人们可以根据s6 + s5的升序或s4 + s3的总和降序对此类异构体进行排序（结果排序）差异不大，并且与基于Clar的六重奏和Kekule结构的数量增加的观点相吻合）。分支的催化缩合的类苯环化合物的s6 + s5总和比异构的非分支系统高。对于非异构的周边缩合的苯环类化合​​物，两者之和都随苯环类化合​​物环数目的增加而增加，并随内部碳原子数的减少而减少。已探究的其他部分和是s6 + s5 + s3和s6 + s2 + s1，最后一个似乎更普遍地用作苯类化合物的复杂性和异构苯类的排序参数。

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