Open Access8 – N Rule and Chemical Bonding in Main-Group MgAgAs-Type Compounds
Author(s) -
David Bende,
Frank R. Wagner,
Yuri Grin
Publication year - 2015
Publication title -
inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 233
eISSN - 1520-510X
pISSN - 0020-1669
DOI - 10.1021/acs.inorgchem.5b00135
Subject(s) - chemistry , ionic bonding , lone pair , covalent bond , chemical bond , group (periodic table) , electron localization function , crystallography , polar , computational chemistry , main group element , electron pair , chemical physics , electron , molecule , organic chemistry , ion , quantum mechanics , physics , catalysis , transition metal
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 - N 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.