Molecular electronegativity topological

Autocorrelation of Topological Structure Moreau and Broto [24,25] have suggested the autocorrelation vector of a molecular graph as the source for molecular descriptors. This method assumes that each atom i in the graph is uniquely associated with a numeric quantity, qit such as the atomic number, atomic mass, (v)(, (ds), Sv, or electronegativity. The intrinsic atom values of the electrotopological state [26] and the atomic Rd and log Kow parameters [27,28] are other potential atomic descriptors suitable to construct autocorrelation vectors. Generally, the fcth element of the autocorrelation vector is defined as... 

The chromatographic capacity factor (AT ) for ester and amide derivatives of 6,6a, 7,8,9,10,10a, 11-octahydro-ll-oxodibenzo[ /]thiepine propionic acid 44, potent antiinflammatory agents, has been studied, since the parameter was widely used for the interpretation of the activity of drugs <2003RRC795>. K, was modeled topologically using molecular redundancy index (MRI), equalized electronegativity (xeq), and van der Waals volume (fw)-... 

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Diudea, M.V., Kacso, I.E. and Topan, M.I. (1996a). Molecular Topology.l8. A QSPR/QSAR Study by Using New Valence Group Carbon-Related Electronegativities. Rev.Roum.Chim., 41,141-157. 

Ivanciuc, O., Ivanciuc, T. and Balaban, A.T. (1998a). Design of Topological Indices. Part 10. Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules. J.Chem.Inf.Comput.Sci., 38, 395-401. 

Marsili, M. and Gasteiger, J. (1980). it Charge Distribution from Molecular Topology and it Qrbi-tal Electronegativity. Croat.Chem.Acta, 53,601-614. 

O. Ivanciuc, T. Ivanciuc, and A.T. Balaban, Design of topological indices. Part 10. Parameters based on electronegativity and covalent radius for the computation of molecular graph descriptors for heteroatom-containing molecules, J. Chem. Inf. Comput. Sci. 38 (1998) 395-401. 

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