Based on distance matrixW, the novel topological indexW F is defined by the matricesX, W, L, asW F=WXL. WhereX is a row matrix, which expresses the bonding characteristics between adjacent atoms;L is a column matrix e...Based on distance matrixW, the novel topological indexW F is defined by the matricesX, W, L, asW F=WXL. WhereX is a row matrix, which expresses the bonding characteristics between adjacent atoms;L is a column matrix expressing the characteristic of vertexes in molecules;W is a distance matrix, which expresses the chemical environment of the atoms in the molecule. the properties, the chemical environments and the interaction of the vertexes in a molecule are taken into account in this definition. Hence the application of the indexW F to multiple bonds and heteroatomcontaining organic systems or inorganic systems is possible. Good correlation coefficients are achieved not only in the prediction of the standard formation enthalpy of methyl halides, titanium halides, but also the retention index of gas chromatography of the hydrocarbons. Key words distance matrix - Wiener index - QSPR - organic systems - inorganic systems CLC number O 651 Foundation item: Supported by the National Natural Science Foundation of China (20177018) and the Educational Bureau Foundation of Hubei (2003B001)Biography: Huang Yun-ping (1963-), female, Professor, research direction: biophysical chemistry展开更多
文摘Based on distance matrixW, the novel topological indexW F is defined by the matricesX, W, L, asW F=WXL. WhereX is a row matrix, which expresses the bonding characteristics between adjacent atoms;L is a column matrix expressing the characteristic of vertexes in molecules;W is a distance matrix, which expresses the chemical environment of the atoms in the molecule. the properties, the chemical environments and the interaction of the vertexes in a molecule are taken into account in this definition. Hence the application of the indexW F to multiple bonds and heteroatomcontaining organic systems or inorganic systems is possible. Good correlation coefficients are achieved not only in the prediction of the standard formation enthalpy of methyl halides, titanium halides, but also the retention index of gas chromatography of the hydrocarbons. Key words distance matrix - Wiener index - QSPR - organic systems - inorganic systems CLC number O 651 Foundation item: Supported by the National Natural Science Foundation of China (20177018) and the Educational Bureau Foundation of Hubei (2003B001)Biography: Huang Yun-ping (1963-), female, Professor, research direction: biophysical chemistry
