Yu Wang,a Chi-Rung Lee,b and
Chih-Chieh Wangc
aDepartment
of Chemistry, National Taiwan University, Taipei, Taiwan; bDepartment of Chemical Engineering, Ming-Hsin University of
Technology, Hsin-Fong, Taiwan; cDepartment
of Cheimistry, Soochow University, Taipei, Taiwan (yuwang@xtal.ch.ntu.edu.tw)
Topological properties associated with bond critical points (BCP)
are applied to intermolecular interactions in order to analyze the role of such
interactions in the solid state. One of the important interactions is H-bond,
where a very strong symmetric one is similar to a covalent bond, however a very
weak one for instance the di-hydrogen bond is also known. The work presented
will cover the whole spectrum of these H-bonds with comparison between
experiment and theory. In addition, directional interactions between molecules,
for example CÉS, SÉN, NÉO interactions,
will also be presented. Atomic graph of each atom will be applied to illustrate
such directional weak interactions. Packing effects on the chemical bond is
investigated through a systematic computation on the designed clusters. In
general, the density rb,
the total energy density H b and the Laplacian „2rb
at the BCP will be the main indices for the characterization of the
intermolecular interactions.