6533b82efe1ef96bd129327c
RESEARCH PRODUCT
X-Ray crystallographic and computational study on uranyl-salophen complexes bearing nitro groups.
Giuseppe LombardoKari RissanenMassimo CamettiFrancesco PunzoArto Valkonensubject
Bearing (mechanical)010405 organic chemistryLigandnitrogen dioxide groupsX-rayHartree–Fock methodMolecular Dynamics; X-ray diffraction; Uranyl complexesMolecular Dynamics010402 general chemistryUranyl01 natural sciencesX-ray diffraction0104 chemical scienceslaw.inventionInorganic ChemistryMolecular dynamicschemistry.chemical_compoundCrystallographyUranyl salophenchemistrylawUranyl complexesNitrouranyl-salophen complexesta116description
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-04-05 | Dalton transactions (Cambridge, England : 2003) |