| A Novel Topological Index F and Its Correlation With Standard Formaton Enthalpies of AB_n(g) Molecules |
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| 引用本文： | 黄运平. A Novel Topological Index F and Its Correlation With Standard Formaton Enthalpies of AB_n(g) Molecules[J]. 武汉理工大学学报(材料科学英文版), 2002, 17(1) |
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| 作者姓名： | 黄运平 |
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| 作者单位： | Wuhan Institute of Science and Technology |
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| 基金项目： | Funded by the Nature Science Foundation of China (No. 29773033) |
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| 摘 要： | The topological index F* is defined and obtained by the method of a non-dimensional unit calculation in which three matrices multiply with each other. These matrices represent the connective cases of atoms in a molecule, the structural features of atoms on top and the bonded cases of the adjacent atoms respectively. The standard formation enthalpies of ABn(g) molecules were correlated with F'* (A = C, Al, Si, Ti, Zr, B = F, Cl, Br, I, H, n=1 -4) and these correlation coefficients are all more than 0.96. Some molecules (e.g CH4, SiH4,etc. )can be preferably handled by F* but can not be dealt with by other topological indices. By contrast to traditional hydrogen suppressed graph, the contribution of hydrogen atoms to structures and properties of molecules is considered.
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A Novel Topological Index F* and Its Correlation With Standard Formaton Enthalpies of ABn(g) Molecules |
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| Huang Yunping. A Novel Topological Index F* and Its Correlation With Standard Formaton Enthalpies of ABn(g) Molecules[J]. Journal of Wuhan University of Technology. Materials Science Edition, 2002, 17(1) |
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| Authors: | Huang Yunping |
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| Affiliation: | HUANG Yun-pingWuhan Institute of Science and Technology |
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| Abstract: | The topological index F* is defined and obtained by the method of a non-dimensional unit calculation in which three matrices multiply with each other. These matrices represent the connective cases of atoms in a molecule, the structural features of atoms on top and the bonded cases of the adjacent atoms respectively. The standard formation enthalpies of ABn(g) molecules were correlated with F'* (A = C, Al, Si, Ti, Zr, B = F, Cl, Br, I, H, n=1 -4) and these correlation coefficients are all more than 0.96. Some molecules (e.g CH4, SiH4,etc. )can be preferably handled by F* but can not be dealt with by other topological indices. By contrast to traditional hydrogen suppressed graph, the contribution of hydrogen atoms to structures and properties of molecules is considered. |
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| Keywords: | topological index standard formation enthalpies ABn(g) molecules correlativity |
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