稠合多环芳烃分子图的系统资料汇编(Ⅱ)

本文根据一览子分子轨道计算所得到的挥克分子轨道参数,整理绘制了全部七环以及部分八环的稠合多环芳烃分子图。分子图形象地以自由价和Coulson键序表征了各个芳烃的结构特点。本文还讨论了特征数作为命名符的使用,注明了各个分子所属的对称群和IUPAC命名和特征图。

Collection of Systematic Data for Molecular Graphs of Fused Polycyclic Aromatic Hydrocarbons

In terms of the wholesale molecular orbital calculation probed by our laboratory and the handbook of Huckel molecular orbital parameters obtained by this calculation, the molecular graphs of fused polycyclic aromatic hydrocarbons including all PAH below seven ringe and part of eight rings is drawn and compiled into a collection. In this collection, the structre figures of PAH is characterized by the free valencies and Coulson bond orders of the molecular graphs. In addition, the usage of the characteristic number system as a nomenclatural notation system is discussed, and the point groups, IUPAC names as well as the characteristic graphs for every PAH are annotated in this collection.