• Energy Research

AbstractThe electron density distributions in crystals of five previously studied DMAN complexes and five Schiff bases (two new ones) have been analysed in terms of various properties of bond critical points (BCPs) found in the pair‐wise interactions in their lattices. We analysed the continua of interactions including covalent/ionic bonds as well as hydrogen bonds and all other types of weak interactions for all pairs of interacting atoms. The charge density at BCPs and local kinetic and potential energy densities vary exponentially with internuclear distance (or other measures of separation). The parameters of the dependences appear to be characteristics of particular pairs of atom types. The Laplacian and the total (sum of kinetic and potential) energy density at BCPs show similar behaviour with the dependence being of the Morse type. The componentsλ1,λ2,λ3of the Laplacian at BCPs vary systematically with internuclear distance according to the type of atom pair. Forλ1andλ2the distribution is of the exponential type, whereasλ3does not seem to follow any simple functional form, consistent with previous theoretical findings. Analytical nonlinear dependences of Laplacian on charge density have been found. They agree reasonably well with those obtained by least square fit of the Laplacian to charge density data. There are four distinct regions of the ∇2ρBCP/ρBCPspace, generated byEBCP=0 andGBCP/ρBCP=1 conditions. Two regions clearly correspond to the shared‐shell and closed‐shell interactions and the other two to some intermediate situation.