A novel topological indexF and its correlation with standard formation enthalpies of ABn(g) molecules
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 at...
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Published in | Journal of Wuhan University of Technology. Materials science edition Vol. 17; no. 1; pp. 58 - 61 |
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Main Author | |
Format | Journal Article |
Language | English |
Published |
Wuhan
Springer Nature B.V
01.01.2002
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Subjects | |
Online Access | Get full text |
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Summary: | 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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ISSN: | 1000-2413 1993-0437 |
DOI: | 10.1007/BF02852637 |