Facile synthesis of 2D Zn(II) coordination polymer and its crystal structure, selective removal of methylene blue and molecular simulations

Sezer G. G., YEŞİLEL O. Z., Sahin O., Arslanoglu H., Erucar I.

JOURNAL OF MOLECULAR STRUCTURE, vol.1143, pp.355-361, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1143
  • Publication Date: 2017
  • Doi Number: 10.1016/j.molstruc.2017.04.099
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.355-361
  • Keywords: Coordination polymers, 1,4-Phenylenediacetate, 1,2-Bis(4-pyridyl)ethane, Microwave-assisted method, Molecular simulation, Methylene blue
  • Çanakkale Onsekiz Mart University Affiliated: No


A new coordination polymer {[Zn(mu(3)-ppda)(H2O)(mu-bpa)Zn(mu-ppda)(mu-bpa)]center dot 4H(2)O)(n) (1) (ppda = 1,4-phenylenediacetate, bpa = 1,2-bis(4-pyridyl)ethane) has been synthesized by microwave-assisted reaction and characterized by elemental analysis, IR spectroscopy, single-crystal and powder X-ray diffractions. The asymmetric unit of 1 consists of two Zn(II) ions, two bpa ligands, two ppda ligands, one coordinated and four non-coordinated water molecules. In 1, ppda(2-) anions are linked the adjacent Zn(II) centers to generate 1D double-stranded chains. These chains are connected into 2D sheets by the bridging bpa ligands. Atomically detailed modeling was performed to compute single and binary component adsorption isotherms of H-2, CO2, CH4 and N-2 in complex 1. Results showed that 1 exhibits a high adsorption selectivity towards CO2 due to its high affinity for CO2. Results of this study will be helpful to guide the microwave-assisted reaction of coordination polymers to design promising adsorbents for gas storage and gas separation applications. The luminescent property of 1 and the selective removal of dyes in I have been also discussed. Results showed that 1 can be a potential candidate for luminescence applications and can selectively adsorb methylene blue (MB) dye molecules. (C) 2017 Elsevier B.V. All rights reserved.