Balaban Alexandru T, Randić Milan
Texas A&M University at Galveston, Galveston, Texas 77551, USA.
J Chem Inf Comput Sci. 2004 Jan-Feb;44(1):50-9. doi: 10.1021/ci034164l.
Various types of coronoids are examined for finding the partitioning of pi-electrons in individual benzenoid rings of polycyclic aromatic hydrocarbons. A class of catacondensed coronoids, namely fibonacenes, has four pi-electrons in every ring. Most other catacondensed coronoids have more than one type of benzenoid ring, each type with a different partition, but the average per ring is always four pi-electrons. For the class of catacondensed coronoids that have an acenic hole, simple quadratic equations in terms of their number R of rings exist for the partitions of pi-electrons in the three possible ring types.
研究了各种类型的冠状化合物，以确定多环芳烃中各个苯环的π电子分布。一类并苯稠合冠状化合物，即菲那烯，每个环中有四个π电子。大多数其他并苯稠合冠状化合物有不止一种类型的苯环，每种类型的分布不同，但每个环的平均值始终是四个π电子。对于有苊烯孔的并苯稠合冠状化合物类，就其环数R而言，存在关于三种可能环类型中π电子分布的简单二次方程。
