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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.
Keywords
topological index
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standard formation enthalpies
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ABn(g) molecules
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correlativity
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Huang Yun-ping.
A novel topological indexF * and its correlation with standard formation enthalpies of AB n(g) molecules.
Journal of Wuhan University of Technology Materials Science Edition, 2002, 17(1): 58-61 DOI:10.1007/BF02852637
| [1] |
Hosoya H, Kawasaki K, Mizutani K. Topological Index and Themodynamic Properties (I). Bull. Chem. Soc. Japan, 1972, 45: 3415-3421.
|
| [2] |
Randic M, Hansen P J, Jurs P C. Search for Useful Graph Theoretical Invariants of Molecular Structure. J. Chem. Inf. Comput. Sci., 1988, 22: 60-68.
|
| [3] |
Balaban A T. Chemical Graphs: Looking Back and Glimpsing Ahead. J. Chem. Inf. Comput. Sci., 1995, 35: 339-350.
|
| [4] |
Kaliszan R, Foks H. The Relationship between the RM Values and the Connectivity Indices for Pyrazine Carbothioamide Derivatives. Chromatographia, 1977, 10(7): 346-349.
|
| [5] |
Estrada E. Edge Adjacency Relationship and a Novel Topological Index Related to Molecular Volume. J. Chem. Inf. Comput. Sci., 1995, 35: 31-33.
|
| [6] |
Dias J R. Indacenoid Isomers of Semibuckminsterfullerecce (Buckybowl) and Their Topological Characteristic. J. Chem. Inf. Comput. Sci., 1995, 35: 148-151.
|
| [7] |
Kier L B, Hall L H. Molecular Connectivity in Chemistry and Drug Research, 1976, Wuhan: Academic Press.
|
| [8] |
Wang H Y, Xu L, Su Q. The General Index and Its Application (IV). Acta Chimica Sinica, 1992, 50: 22-26.
|
| [9] |
Stark J G, Wallace H G.Data Book of Chemistry. London: John Murray 50 Albemarle Street, 1975
|
| [10] |
Li L C, Luo M D, Qu S S. Relationship Between Thermodynamic Properties and Structure of Covalent Compounds. J. Northwest University, 1993, 23(5): 437-449.
|
| [11] |
Xu Z H, Wang L S. Data Bank of Inorganic Thermochemistry, 1987, Beijing: Science Press.
|
| [12] |
Dean J A.Lange’s Handbook of Chemistry (Thirteenth Edition). McGraw-Hill Book Company, 1985
|
