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Using Topological Molecular Method for Predicting Ionization Potential of Polycyclic Aromatic Hydrocarbon
Zeng Rongjin,Cao Chenzhong*,Yuan Hua
Author NameAffiliationE-mail
Zeng Rongjin School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201  
Cao Chenzhong* School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201 czcao@hnust.edu.cn  
Yuan Hua School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201  
Abstract:
It was found that the ionization potentials (Ip) is related with the polarizability effect index (PEI) for the fragments CH, CH2, and CH3 of polycyclic aromatic hydrocarbon. Therefore a kind of adjacent matrix of molecular graph was constructed, in which the characteristics of the diagonal elements were expressed with the PEI of the fragments C, CH, CH2, and CH3 in molecular graph. The research result shows that there is a good correlation between the eigenvalue of the matrix and the ionization potential for the title compounds: Ipi=4.756+2.870OMOi, R=0.9853, s=0.1765, n=446. This new calculation method has only one parameter for calculating ionization potentials of polycyclic aromatic hydrocarbon. The obtained result shows that the topologic molecular method is convenient and reliable.
Key words:  Polycyclic aromatic hydrocarbon, Topologic molecular method, Adjacent matrix, Ionization potentials
FundProject:
分子拓扑学方法估算多环芳香烃类化合物的电离能
曾荣今,曹晨忠*,袁华
摘要:
在构建多环芳烃类化合物分子的邻接矩阵主对角元时,结合烷基极化效应指数考虑分子图顶点的性质,以分子碎片C、CH、CH2、CH3等的相对能量作主元,用分子拓扑学方法构建了多环芳香烃类化合物新的邻接矩阵.研究结果发现,新的邻接矩阵特征根与多环芳香烃类化合物的电离能有良好的相关性:Ipi=4.756+2.870OMOi,R=0.9853,s=0.1765,n=446.用这种新方法估算多环芳香烃类化合物的电离能,所用参数少且为分子结构性参数,稳定可靠,计算简便,结果较满意.
关键词:  多环芳香烃  分子拓扑学方法  极化效应指数  电离能
DOI:10.1088/1674-0068/18/3/372-378
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