chapter  Chapter 35
13 Pages

Specific Adjacency in Bonding

WithMihai V. Putz, Marina A. Tudoran

In modern science, the Quantitative Structure-Activity Relationship method has become more and more used in theoretical studies, the reactivity indices being of a good use due to the fact that can describe the chemical reactivity with observable quantities such as the electrons number or the total valence energy. In chemical reactivity analysis, due to the conceptual differences between the energetic level characterizing the electronegativity and the energetic interval characterizing the chemical hardness, these two forces can be considered as bases for a chemical orthogonal space. The Specific Adjacency in Bonding (SAIB) method combines the min-max formulation from the chemical reactivity theory with the eigenvalues of the topological matrix from the chemical graph theory. The absolute and compactness aromaticity were redefined using the SAIB method, by replacing with Atom-in-Bonding, the pre-bonding stage Atoms-in-Molecule and with the Highest Occupied Molecular Orbital -Lowest Unoccupied Molecular Orbital value, the post-bonding stage in the Molecular manifestation of a given property.