STRUCTURE PREDICTION, ENUMERATION AND WHOLESALE MOLECULAR ORBITAL CALCULATION OF POLYCYCLIC AROMATIC HYDROCARBONS

Based upon our previous works, a systematic mathematical demonstration of polycyclic aromatic hydrocarbons (PAH) graphs has been carried out in this laboratory. The uniqueness of characteristic number (linear topology notation of PAH), the even number theorem for the discriminating of complete aromaticity for PAH in structure prediction and enumeration, the transformation theorem from the characteristic number to form the adjacency matrix uniquely, the diserote mathematics strategy for the programming of the automatic MO calculation to a whole class of compounds as well as the other aspects have been demonstrated in this paper. In terms of these research, the wholesale molecular orbital calculation (WMO) and the linear notation containing all the topologic information of PAH molecule have been put forward for the first time, so the first example for the structure prediction and enumeration of PAH having truly chemical significance as well as automatic, systematic MO calculation of whole compound class h     

多环芳烃的结构预测计数和一揽子分子轨道计算

本文在文献[1]的基础上,对多环芳烃(PAH)图进行了数学论证,论证了PAH线性符号系统即特征数的唯一性,结构预测计数中判别全芳性的偶数定理,特征数连接矩阵变换定理和程序设计的离散数学策略等。首次提出了一揽子分子轨道法(WMO)及蕴含分子一切拓朴信息的线性符号,实现了有真实化学意义的PAH结构预测计数,开拓了对整类化合物自动计算的先例,并已成功地在我们实验室的结构致癌性能的研究等方面,常规地应用。