A new trinuclear zinc(II) complex and a heptacoordinated mononuclear cadmium(II) complex with a pyrimidine derived Schiff base ligand: Syntheses, crystal structures, photoluminescence and DFT calculations

Kinsuk Das, Atanu Jana, Saugata Konar, Sudipta Chatterjee, Tapan Kumar Mondal, Anil Kumar Barik, Susanta Kumar Kar

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

The new N6 donor hexadentate Schiff base 2,4-bis [2-(pyridine-2-ylmethylidene) hydrazinyl] pyrimidine (L), its trinuclear Zn(II) complex, [Zn3(L)2Cl6] (1) and mononuclear heptacoordinate Cd(II) complex [Cd(L)(H2O)2](ClO 4)2 (2) have been synthesised and characterised by crystallographically and spectroscopically. Complex 1 is featured by the triangular arrangement of three zinc atoms where the neighbouring Zn atoms are linked via half portion (N3 chromophore) of the same ligand molecule. In 1, the ligand molecules behave as hexadentate ones (employing both pyrimidine nitrogen atoms as active donor centres) to create the octahedral environment around Zn(II). The central and terminal Zn(II) atom has N 6 and N3Cl3 chromophores respectively. In 2 the same ligand (L) behaves as pentadentate one (ignoring one pyrimidine nitrogen in the coordination process) to produce a pentagonal bipyramidal geometry with two apical water molecules. The geometries of both complexes were optimised in the singlet state by DFT method. The TDDFT calculations have been done on the optimised geometries to understand the electronic structure and spectral transition in the complexes. Complex 1 exhibits intraligand 1(π→π*) fluorescence in aqueous methanol solvent at room temperature.

Original languageEnglish
Pages (from-to)98-107
Number of pages10
JournalJournal of Molecular Structure
Volume1048
DOIs
StatePublished - 2013

Keywords

  • Heptacoordinated cadmium(II)
  • Pyrimidine-derived Schiff base ligand
  • Spectral study
  • Trinuclear zinc(II)
  • X-ray crystal structure

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