A rationale for the topological approach to chemistry

Tutorial review: Bohr circular orbit diagrams for some fluorine-containing molecules

“…3(a) and (b), it is shown how Bohr orbit diagrams that use either the 2 1 and 2 2 orbits or the 2 0 1 and 2 0 2 orbits can accommodate the Lewis cubical atom model for F 2 [1].…”

“…As cited by Rouvray [1], Coulson [2] has written that ''simple models lead more readily to a theoretical rationale of what we observe and, as long as we recognize their limitations, they provide an excellent tool for breaking new ground''. Bohr orbit formulations for the electronic structures of atoms and molecules can provide examples that are in accord with Coulson's aphorism. Recently, Gillespie and Robinson [3] published a tutorial review for the valence shell electron-pair repulsion (VSEPR) and ligand close packing (LCP) models of molecular geometry.…”

Applications of Topological Indices in the Property/Bioactivity/Toxicity Prediction of Chemicals

“…A contemporary trend in mathematical chemistry and chemical graph theory is the characterization of molecular structure by means of graph-theoretical invariants (Balasubramanian and Basak, 1998;Basak, 1999; al., 1 9 9 9~; Devillers and Balaban, 1999;Ivanciuc et al, 1999;RandiC et al, 1994;Rouvray, 1986Rouvray, , 1995Rouvray and Kumazaki, 1991;Rouvray and Pandey, 1986;TrinajstiC, 1992). In particular, there is an upsurge of interest in the use of topological indices for the formulation of quantitative structure-property/activity/toxicity relationships (QSPRs/ QSARs/QSTRs) of chemicals, defining structural similarity of molecules Grunwald, 1994a.…”

On the Calculation of the Molecular Descriptor χ’/χ

“…[8][9][10][11][12][13][14][15][16][17][18] Very interesting and efficient approach to QSPR/QSAR is the structure-explicit approach by means of graph theoretical methods. [9][10][11][12][13][14][15][18][19][20][21][22][23][24][25][26][27][28][29] The approach, in the simplest form, is founded on the assumption that a molecule can be represented by a (molecular) graph and characterized by graph invariants as well as that some of them correlate with molecular properties. The characterization of a molecule (or molecular graph) by a single number (topological index, TI) brings about a considerable loss of information concerning the molecular structure.…”