the alternative double bonds and conjugation in the polyene compounds are one of the main properties in these compounds. each carbon-carbon bonds in a polyene compound along the chain has appreciable double-bond character. the p-electrons are therefore not localized but are relatively free to move throughout the entire carbon skeleton as an one-dimensional box. the skeleton be considered as a r...

The molecular structure of any system may be unambiguously described by its adjacency matrix, A, in which bonds are assigned entry a(ij) = 1 and non-bonded pairs of atoms entry a(ij) = 0. For π-electron-containing conjugated hydrocarbons, this matrix may be modified in order to represent one of the possible Kekulé structures by assigning entry 1 to double bonds and entry 0 to single bonds, lead...

A novel methodology to derive adjacency matrices for 3-dimensional molecules is presented in this work. These matrices, which are derived from atomic quantum similarity calculations, allow redefining several adjacency matrix-based topological indices, such as Randić, Zagreb or Chi's. The present derivation is built upon a previous work, where a simpler class of density function was used to desc...

A molecular descriptor is a mathematical measure that associates graph with some real numbers and predicts the various biological, chemical, structural properties of underlying graph. Wiener (1947) Trinjastic Gutman (1972) used descriptors to find boiling point paraffin total π -electron energy molecules, respectively. F...