An iron(II) complex of trans, trans, trans-bis (azido)bis(4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole): insight into molecular and supramolecular structures using Hirshfeld surface analysis and DFT studies

Zouaoui Setifi, Fatima Setifi*, Christopher Glidewell, Diego M. Gil, Alexey V. Kletskov, Jorge Echeverria*, Masoud Mirzaei*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The solvothermal synthesis and structural characterization of the new high-spin iron(II) complex trans,trans,trans-[bis(azido)bis(4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole)iron(II)] is reported. The complex crystallizes in the triclinic space group Pī with Z = 1, a = 6.6648(3) Å, b = 8.4012(3) Å, c = 11.7970(5) Å, α = 85.063(2)°, β = 95.063(2)°, γ = 98.5080(10)°. It is centrosymmetric with mutually trans pairs of azido, pyridyl and triazole N atoms, the Fe–N distances indicate a high-spin configuration. A combination of NH···N hydrogen bonds and π···π stacking interactions generates a sheet structure in which the shortest Fe···Fe distance is 6.6648(3) Å.

Hirshfeld surface analysis has been performed for visualizing, exploring and quantifying intermolecular interactions that stabilize the crystal packing of the complex. Non-covalent interactions present in the crystal structure have also been analysed by means of computational tools. The interaction energies associated with the different interaction topologies were calculated and QTAIM and NBO analyses were applied to study the origin and nature of the attractive forces.

Original languageEnglish
Article number130155
Number of pages9
JournalJournal of Molecular Structure
Volume1235
Early online date17 Mar 2021
DOIs
Publication statusPublished - 5 Jul 2021

Keywords

  • Iron (II)
  • Azide
  • DFT
  • Non-covalent interactions
  • Hirshfeld surfaces
  • NBO analysis

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