Zn(II) (complex1), Cd(II) (complex2), and Hg(II) (complex3) complexes have been
synthesized
using a triply protonated tptz (H3tptz3+) ligand
and characterized mainly by single-crystal X-ray analysis. The general
formula of all of the complexes is (H3tptz)3+·Cl–·[MCl4]2–·nH2O (wheren=
1, 1.5, and 1.5 for complexes1,2, and3, respectively). The crystallographic analysis reveals that
the anion···π, anion···π+, and several hydrogen bonding interactions play a
fundamental role in the stabilization of the self-assembled architectures
that in turn help to enhance the dimensionality of all of the complexes.
In addition, Hirshfeld surfaces and fingerprint plots have been deployed
here to visualize the similarities and differences in hydrogen bonding
interactions in1–3, which are very important
in forming supramolecular architectures. A density functional theory
(DFT) study has been used to analyze and rationalize the supramolecular
interactions by using molecular electrostatic potential (MEP) surfaces
and combined QTAIM/NCI plots. Then, the device parameters for the
complexes (1–3) have been thoroughly
investigated by fabricating a Schottky barrier diode (SBD) on an indium
tin oxide (ITO) substrate. It has been observed that the device made
from complex2is superior to those from complexes1and3, which has been explained in terms of
band gaps, differences in the electronegativities of the central metal
atoms, and the better supramolecular interactions involved. Finally,
theoretical calculations have also been performed to analyze the experimental
differences in band gaps as well as electrical conductivities observed
for all of the complexes. Henceforth, the present work combined supramolecular,
photophysical, and theoretical studies regarding group 12 metals in
a single frame.