X-Ray crystallographic and computational study on uranyl–salophen complexes bearing nitro groups

Abstract

In the solid state, salophen–UO₂ complexes bearing one, two, or three NO₂ groups lack the pronounced ligand curvature that represents a structural hallmark for this class of compounds. A detailed structural study based on single-crystal X-ray crystallography and computational methods, comprising molecular dynamics, gas-phase Hartree Fock, and DFT calculations, was carried out to investigate the coordination properties of the uranyl cation.