Unusual oxygen ... oxygen dichalcogen bond in an oxo-centered trinclear iron coordination cluster ...

An oxo-centred, carboxylate bridged trinuclear iron(III) coordination cluster, [Fe3O(2-furoate)6(H2O)1.8(NCS)1.2].H2O ( 1 ) was prepared by the reaction of FeCl2middot4H2O with 2-Furoic acid, and KSCN in mixed solvents (CH3CN: CH2Cl2). The structure of the compound was identified by FTIR, elemental analysis and Single X-ray Crystallography. The trinuclear iron complex is planar in structure with weak intermolecular interactions i.e. O...O, C-H...pi or O...pi or pi...pi, can be seen in the structure to form more stable 3D supramolecular architecture with cavity-channels (O...O distance between furoic oxygen = 4.214 A). Theoretical investigation has been executed and confirmed about the oxygen...oxygen dichalcogen bond. The energy of unconventional O middotmiddotmiddotO chalcogen bond calculated as 0.6 kcal/mole. Further, QTAIM and NCI methods also expose non-covalent interactions. The QTAIM also confirms about the presence of weaker C-H middotmiddotmiddotS hydrogen bonds of rho oscillating around 0.005 au. The studied iron complex is a rare example of a system stabilized by O middotmiddotmiddotO dichalcogen bonding interactions.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

This article presents a oxo-centred, carboxylate bridged trinuclear iron(III) coordination cluster and investigates its structure and properties through experimental and theoretical methods.