Synthesis, Thermal, Structural Analyses and Photoluminescent Properties of a New Family of Malonate-containing Lanthanide(III) Coordination Polymers

Sajjad Hussain (Corresponding Author), Xuenian Chen, William T. A. Harrison, Saeed Ahmad, Mark R. J. Elsegood, Islam Ullah Khan, Shabbir Muhammad

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Five new Lanthanide(III) complexes of malonic acid (HOOC-CH2-COOH); {[Gd(C3H2O4)(H2O)4]·NO3}n (1), {[Tb(C3H2O4)(H2O)4]·NO3}n (2),{[Ho(C3H2O4)(H2O)4]·-NO3}n (3), [Er(C3H2O4)(C3H3O4)(H2O)2]n (4) and {[Eu2(C3H2O4)2(C3H3O4)2(H2O)6]·4H2O}n (5) are synthesized and characterized by elemental, infrared spectral and thermal analyses. The structures of compounds 1-5 are determined by single crystal X-ray diffraction technique. The X-ray analysis reveals that compounds 1, 2 and 3 are isostructural and crystallized in the orthorhombic space group Pmn21. The lanthanide (III) ions are coordinated by four carboxylate and four water oxygen atoms adopting a distorted square antiprism geometry. The LnO8 square antiprisms are linked into infinite layers by malonate (C3H2O42–) dianions sandwiching sheets of nitrate counter ions. Compound 4 contains ErO8 square antiprisms linked into a two-dimensional network by hydrogen malonate (C3H3O4–) anions and malonate dianions.The europium complex, 5 is dinuclear having the two europium(III) ions (Eu1 and Eu2) bridged by carboxylate groups of hydrogen malonate ligands. The europium ions in 5 are nine-coordinate and exhibit a distorted monocapped square antiprism geometry. All the structures are consolidated by O–H∙∙∙O hydrogen bonds. The photoluminescence spectra of 1-5 exhibit characteristics emission in the visible region. The IR spectra and thermal data are consistent with the structural results. The room-temperature effective magnetic moments for 1–4 are in good agreement with those expected for the free ions, while the data for 5 indicates that low-lying excited states contribute to the observed moment. The compound 1 was further subjected to quantum computational calculations to explore its optoelectronic properties including; density of states (DOS), dielectric function, refractive index, extinction coefficient and absorption spectrum, to highlight the possible applications of such materials in the optoelectronics.
Original languageEnglish
Article number260
Number of pages16
JournalFrontiers in Chemistry
Early online date1 Apr 2019
Publication statusPublished - Apr 2019


  • Lanthanides
  • Malonate
  • Photoluminescence
  • Crystal structure
  • Optoelectronic Properties
  • Optoelectronic properties
  • photoluminescence
  • malonate
  • lanthanides
  • optoelectronic properties
  • crystal structure

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