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

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 N–H···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. © 2021 Elsevier B.V.

Setifi Z.1, 2 , Setifi F.1 , Glidewell C.3 , Gil D.M.4 , Kletskov A.V. 5 , Echeverria J.6 , Mirzaei M.7
  • 1 Laboratoire de Chimie, Ingénierie Moléculaire et Nanostructures (LCIMN), Université Ferhat Abbas Sétif 1, Sétif, 19000, Algeria
  • 2 Département de Technologie, faculté de Technologie, Université 20 Août 1955-Skikda, Skikda, 21000, Algeria
  • 3 School of Chemistry, University of St Andrews, St Andrews, Fife KY16 9ST, United Kingdom
  • 4 INBIOFAL (CONICET – UNT), Instituto de Química Orgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, T4000INI, San Miguel de Tucumán, Argentina
  • 5 Department of Inorganic Chemistry, Faculty of Science, Peoples’ Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St.Moscow 117198, Russian Federation
  • 6 Departament de Química Inorgànica i Orgànica and Institut de Química Teòrica i Computacional (IQTC-UB), Universitat de Barcelona, Martí i Franquès 1-11Barcelona 08028, Spain
  • 7 Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 9177948974, Iran
Azide; DFT; Hirshfeld surfaces; Iron(II); NBO analysis; Non-covalent interactions
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