Localization and delocalization indices derived in the framework of the quantum Atoms in Molecules theory have recently been used to analyze the electron-pair structure of closed-shell molecules. Here we report calculations of localization and delocalization indices for open-shell molecules at the Hartree-Fock (HF) level. Several simple doublet and triplet radical molecules are studied. In gene...

The concepts of atoms and bonds in molecules which appeared in chemistry during the nineteenth century are unavoidable to explain the structure and the reactivity of the matter at a chemical level of understanding. Although they can be criticized from a strict reductionist point of view, because neither atoms nor bonds are observable in the sense of quantum mechanics, the topological and statis...

in the crystal structure of the title polymeric compound, [c42h38n6o33sr5.2(h2o)]n, five independent metal atoms (sr1-sr5) have different coordination environments. the sr1 and sr5 atoms are nine coordinated and feature distorted tricapped trigonal-prismatic and capped square-antiprismatic geometries, respectively. the rest srii atoms have eight coordination numbers. these units are connected v...