A paradigm shift in supramolecular chemistry has drawn our attention to produce coordination
polymers for anion separation. In this approach, we have successfully synthesized a
one dimensional coordination polymer from combination of U-shaped diamide ligand, namely
N,N -2,6-bis(4-pyridylmethyl)pyridine dicarboxamide (L1) and Zn(NO3)2 in methanol. This
product is obtained as single crystal with formula molecule given by elemental analysis as
{[Zn(L1)2(H2O)2](NO3)2.4H2O}n. In this account, we also describe supramolecular interactions
between this coordination polymer with two selected anions, nitrate and chromate
using combination of experimental and theoretical studies. Observation via FTIR spectra
indicates the presence of two distinctive peaks for Cr-O (931 cm−1
) and N-O (1384 cm−1
)
confirming encapsulation of chromate and nitrate anions in the receptor. X-ray crystallography
reveals the interaction between NH amide with the anions as expected. As resulted
by Gaussian, coordination polymer with nitrate anion is found more stable compared to
chromate with interaction energy 342.2729 kJ/mol.
Herein, we report the synthesis of a thiosemicarbazide derivatives, namely 4-(2-
fluorophenyl) thiosemicarbazide from the reaction between 2-fluorophenyl isothiocyanate and
hydrazine hydrate. The isolated solid compound was elucidated from micro-elemental analysis
and IR spectroscopy. The structure of the molecule in the ground state was calculated
using density functional theory (DFT) method and basic set of 6-311G (d,p) was used to
calculate the energy gap (4Egap), hardness (η), softness (σ) and the global electronegativity
(χ). Its electrostatic potential mapping and frontier orbital energy analysis were also
discussed. The interaction of the molecule with selected proteins are investigated using
SwissTargetPrediction database.