Hydrothermal Synthesis, Crystal Structure and Properties of 1D Zigzag Chain Zinc(II) Coordination Polymer Constructed from Nicotinic Acid and 1,4-Bis(imidazol-1-ylmethyl)benzene

Year 2017, Volume: 4 Issue: 1, 23 - 38, 13.07.2017

Güneş Günay Sezer İlknur Eruçar

https://doi.org/10.18596/jotcsa.323787

Cited By: 1

Abstract

A zinc–nicotinate complex, {[Zn(na)₂(µ-pbix)]∙H₂O}_n (1), was obtained from the reaction of
zinc(II) acetate with nicotinic acid (Hna) and 1,4-bis(imidazol-1-ylmethyl)benzene
(pbix) in water at 120 °C under hydrothermal conditions and characterized by elemental analysis,
IR spectroscopy, single crystal and powder X-ray diffraction. The thermal
stability and luminescent property for 1
were also reported. The asymmetric unit of 1
consists of one zinc(II) center, one pbix ligand, two na anions and one
non-coordinated water molecule, giving a formula of {[Zn(na)₂(µ-pbix)]∙H₂O}_n. The Zn(II) ion
is coordinated by two nitrogen atoms from two different 1,4-bis(imidazol-1-ylmethyl)benzene
ligands and two oxygen atoms from two different nicotinate (na) anions, thus showing a distorted
tetrahedral geometry.
The adjacent Zn(II) ions are linked into an infinite 1D zigzag
chain by 1,4-bis(imidazol-1-ylmethyl)benzene ligands. Grand canonical Monte
Carlo (GCMC) simulations were also performed to compute single-component H₂
adsorption isotherms at a pressure range of 0.01–100 bar and at 298 K and 77 K.
The maximum H₂ uptake in 1
was found as 68 cm³/ g STP at 100 bar and 77 K. This study will be
useful to accelerate the hydrothermal synthesis of new coordination polymers
for gas storage applications.

Keywords

Coordination polymer, nicotinic acid, N-donor ligand, zinc(II) complex, molecular simulations

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