Abstract
Density functional theory (DFT) calculations were performed for the homoleptic aminotroponiminate complexes [Ln{C7H5(NPri)2}3] (Ln = Y or Sm) in order to get structural and energetic information about the possible isomers. The calculations predict a propeller-shaped chiral isomer of D3 symmetry as lowest in energy. Two less stable isomers turned out to be stationary points of higher order. One is likely to be close to a structure acting as intermediate in the mechanism of rapid racemisation observed by NMR studies. Based on these results experimental and DFT computational studies of homoleptic lanthanide complexes with the new ligand system aminotroponate C7H5(NPri)O– were carried out. This related but asymmetric ligand results in a slower isomerisation and thus detection of the concerned species: 1H NMR experiments showed an equilibrium of several [Y{C7H5(NPri)O}3] isomers in solution, in agreement with the computational results.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of the Chemical Society, Dalton Transactions
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
