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
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

Using Topological Molecular Method for Predicting Ionization Potential of Polycyclic Aromatic Hydrocarbon

doi: 10.1088/1674-0068/18/3/372-378
Funds:  Project supported by the the National Natural Science Foundation of China (20172043) and Hunan Province Natural Science Foundation of China (03JJY3021).
  • Received Date: 2004-03-19
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Using Topological Molecular Method for Predicting Ionization Potential of Polycyclic Aromatic Hydrocarbon

doi: 10.1088/1674-0068/18/3/372-378
Funds:  Project supported by the the National Natural Science Foundation of China (20172043) and Hunan Province Natural Science Foundation of China (03JJY3021).

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.

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
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

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