An integrated X-ray and molecular dynamics study of uranyl-salen structures and propertiesGiuseppe M. Lombardo, Amber L. Thompson, Francesco P. Ballistreri, Andrea Pappalardo, Giuseppe Trusso Sfrazzetto, Gaetano A. Tomaselli, Rosa M. Toscano, Francesco Punzo
- Dalton Transactions, January 2012, Royal Society of Chemistry
- DOI: 10.1039/c1dt11758k
Synthesis, characterization and MD studies on chiral uranyl salen complexes were performed
What is it about?
Uranium complexes have been synthesized and investigated by X-ray single crystal diffraction and MD calculations in Periodic Boundary Conditions
Why is it important?
DFT calculations demonstrated that the molecular orbital configuration and energies suit the described properties of complexes 1 and 2 suggesting a potential enantioselective activity as already shown by molecules belonging to this class of compounds.