TY - JOUR
T1 - An iron(II) complex of trans, trans, trans-bis (azido)bis(4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole)
T2 - insight into molecular and supramolecular structures using Hirshfeld surface analysis and DFT studies
AU - Setifi, Zouaoui
AU - Setifi, Fatima
AU - Glidewell, Christopher
AU - Gil, Diego M.
AU - Kletskov, Alexey V.
AU - Echeverria, Jorge
AU - Mirzaei, Masoud
N1 - Funding: The authors thank the Algerian Ministère de l'Enseignement Supérieur et de la Recherche Scientifique (MESRS), the Direction Générale de la Recherche Scientifique et du Développement Technologique (DGRSDT) as well as the Université Ferhat Abbas Sétif 1 for financial support. J. E. is grateful to the Spanish MICCIN for a Ramón y Cajal research contract (RYC-2017–22853). Financial support from the Spanish Structures of Excellence María de Maeztu program (MDM-2017–0767) and Spanish MICINN through grant PID2019-109119GA-I00 are gratefully acknowledged.
PY - 2021/7/5
Y1 - 2021/7/5
N2 - 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.
AB - 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.
KW - Iron (II)
KW - Azide
KW - DFT
KW - Non-covalent interactions
KW - Hirshfeld surfaces
KW - NBO analysis
U2 - 10.1016/j.molstruc.2021.130155
DO - 10.1016/j.molstruc.2021.130155
M3 - Article
SN - 0022-2860
VL - 1235
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
M1 - 130155
ER -