The distance matrix in chemistry
Copyright policy )The distance matrix in chemistry
The graph-theoretical (topological) distance matrix and the geometric (topographic) distance matrix and their invariants (polynomials, spectra, determinants and Wiener numbers) are presented. Methods of computing these quantities are discussed. The uses of the distance matrix in both forms and the related invariants in chemistry are surveyed. Special attention is paid to the 2D and 3D Wiener numbers, defined respectively as one half of the sum of entries in the topological distance matrix and the topographic distance matrix. These numbers appear to be very valuable molecular descriptors in the structure-property correlations.
- University of Zagreb Croatia
- Josip Juraj Strossmayer University of Osijek Croatia
constitutional symmetry, chemical graphs, retention indexes, chromatographic data, chemical graphs ; constitutional symmetry ; chromatographic data ; retention indexes
constitutional symmetry, chemical graphs, retention indexes, chromatographic data, chemical graphs ; constitutional symmetry ; chromatographic data ; retention indexes
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