A DFT perspective on organometallic lanthanide chemistry

Abstract

Computational studies of the coordination chemistry and bonding of lanthanides have grown in recent decades as the need for understanding the distinct physical, optical, and magnetic properties of these compounds...

Molecular Selectivity in the Binding of Alkali Metals, Alkaline Earth Metals, First-Row Transition Metals, and Lanthanides with Cyclic Depsipeptides

“…Attempts to resolve these contributions with 2D-NMR were unsuccessful due to the inability to resolve individual conformers and the low population of the triply charged complexes. DFT calculations of the lanthanide complexes are beyond the scope of this work, due to known limitations in DFT methods …”

“…DFT calculations of the lanthanide complexes are beyond the scope of this work, due to known limitations in DFT methods. 51 C−H Deprotonation in Lanthanide Complexes: The Aqua Complexes. From the X-ray structure of ENB•K + •ENB sandwich complexes, 26 it is evident that sufficient spaces exist for additional ligands, like water, to chelate with the Ln 3+ metal center.…”

Synthesis of Crystallographically Characterizable Bis(cyclopentadienyl) Sc(II) Complexes: (C5H2tBu3)2Sc and {[C5H3(SiMe3)2]2ScI}1–

“…The electronic spectra were simulated using time-dependent density functional theory (TDDFT) computations. All calculations were performed with the TURBOMOLE quantum chemistry package (developer version) using DFT methods applicable to organometallic rare-earth metal compounds . Complete details can be found in the Supporting Information.…”