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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.

参考文献

[1] H Hosoya;K Kawasaki;K Mizutani .Topological Index and Thermodynamic Properties(I)[J].Bulletin of the Chemical Society of Japan,1972(45):3415-3421.
[2] M Randic;P J Hansen;P C Jurs .Search for Useful Graph Theoretical Invariants of Molecular Structure[J].Journal of Chemical Information and Computer Sciences,1988,22:60-68.
[3] A T Balaban .Chemical Graphs: Looking Back and Glimpsing Ahead[J].Journal of CHEMICAL INFORMATION AND COMPUTER SCIENCES,1995,35:339-350.
[4] R KALISZAN;H Foks .The Relationship between the RM Values and the Connectivity Indices for Pyrazine Carbothioamide Derivatives[J].Chromatographia,1977,10(07):346-349.
[5] E Estrada .Edge Adjacency Relationship and a Novel Topological Index Related to Molecular Volume[J].Journal of CHEMICAL INFORMATION AND COMPUTER SCIENCES,1995,35:31-33.
[6] J R Dias .Indacenoid Isomers of Semibuckminsterfullerecce(Buckybowl) and Their Topological Characteristic[J].Journal of CHEMICAL INFORMATION AND COMPUTER SCIENCES,1995(35):148-151.
[7] Kier L B;Hall L H.Molecular Connectivity in Chemistry and Drug Research[M].New York:Academic Press,1976
[8] Wang H Y;Xu L;Su Q .The General Index and Its Application (Ⅳ)[J].化学学报,1992(50):22-26.
[9] STARK J G;Wallace H G.Data Book of Chemistry[M].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].Journal of Northwest University,1993,23(05):437-449.
[11] Xu Z H;Wang L S.Data Bank of Inorganic Thermochemistry[M].北京:科学出版社,1987
[12] Dean J A.Lange's Handbook of Chemistry(Thirteenth Edition)[M].McGraw-Hill Book Company,1985
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