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Abstract:
Chemical bonding models are one of the most powerful tools in chemistry
and provide essential guidance in the understanding of composition and
structure of chemical compounds, as well as in the development of new
preparation routes. Facing the tremendous diversity of crystal
structures and properties of intermetallic compounds, it is highly
desirable to make the predictive power of chemical bonding models also
available for this field of inorganic chemistry. Within the framework of
quantum-chemical position-space analysis the concept of the 8 - N rule
is recovered and extended for a consistent and quantitative treatment of
heteropolar bonding situations as in compounds of the MgAgAs type and
their relatives. A first evaluation of the predictive capabilities of
the position-space view is obtained in the analysis of 51 zinc-blende,
wurtzite and rock-salt-type compounds. An outlook on future
investigations is given and modifications of main-group elements and
(pseudo) main-group compound families are classified within the
presented model framework.
