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 P (i) over bar with Z = 1, a = 6.6648(3) angstrom, b = 8.4012(3) angstrom, c = 11.7970(5) angstrom, alpha = 85.063(2)degrees, beta= 95.063(2)degrees, gamma = 98.5080(10)degrees. 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 center dot center dot center dot N hydrogen bonds and pi center dot center dot center dot pi stacking interactions generates a sheet structure in which the shortest Fe center dot center dot center dot Fe distance is 6.6648(3) angstrom. Hirshfeld surface analysis has been performed for visualizing, exploring and quantifying intermolec-ular 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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study reports the solvothermal synthesis and structural characterization of a new high-spin iron(II) complex, which crystallizes in a triclinic space group with centrosymmetry and sheet-like stacking structure. The Fe-N distances indicate a high-spin configuration. Through Hirshfeld surface analysis and computational tools, non-covalent interactions in the crystal structure were studied.