1 research outputs found
8 – <i>N</i> Rule and Chemical Bonding in Main-Group MgAgAs-Type Compounds
The chemical bonding of main-group
MgAgAs-type compounds is analyzed with quantum chemical direct-space
techniques. A new bonding concept is developed that unites the former
ionic bonding and polyanionic network models. Polar and nonpolar contributions
to the bonding are extracted by the combined analysis of electron
density and electron localizability. A direct-space representation
of the 8 – <i>N</i> rule is introduced. In this approach,
the anions’ heteropolar bonds are treated as a superposition
of covalent (nonpolar) and lone-pair closed-shell (polar) contributions.
The relation between covalent (nonpolar) and lone-pair (polar) character
is obtained with the ELI-D/QTAIM basin intersection technique. This
ratio depends on the constituting elements. On basis of this approach,
MgAgAs-type compounds are compared with Zintl phases, where covalent
bonds and lone pairs are spatially separated