Using Topological Molecular Method for Predicting Ionization Potential of Polycyclic Aromatic Hydrocarbon
- Received Date: 2004-03-19
- Polycyclic aromatic hydrocarbon, Topologic molecular method, Adjacent matrix, Ionization potentials /
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.
|Citation:||Zeng Rongjin, Cao Chenzhong, Yuan Hua. Using Topological Molecular Method for Predicting Ionization Potential of Polycyclic Aromatic Hydrocarbon[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 372-378. doi: 10.1088/1674-0068/18/3/372-378|