Ab Initio Description of Vibronic Emission Bands in Noncentrosymmetric Lanthanide Complexes.

Understanding the effect of coupling between the electronic and vibrational states is important for interpretation of the emission spectra of lanthanide-based materials. We present an approach for predicting vibronic bands in the luminescent noncentrosymmetric lanthanide complexes based on electronic structure calculations. We apply this approach to the complex vibronic structure of the S → I green emission in the erbium trensal complex, analyze the positions and intensities of vibronic peaks, and identify the key molecular vibrations contributing to the vibronic bands.

Os nuclear resonance scattering to explore hyperfine interactions and lattice dynamics for biological applications.

Osmium complexes with osmium in different oxidation states (II, III, IV, and VI) have been reported to exhibit antiproliferative activity in cancer cell lines. Herein, we demonstrate unexplored opportunities offered by Os nuclear forward scattering (NFS) and nuclear inelastic scattering (NIS) of synchrotron radiation for characterization of hyperfine interactions and lattice dynamics in a benchmark Os(VI) complex, K[OsO(OH)]. We determined the isomer shift [δ = 3.

Unveiling the Werner-Type Cluster Chemistry of Heterometallic 4f/Post-Transition Metals: A {DyBi} Complex Exhibiting Quantum Tunneling Steps in the Hysteresis Loops and its 1-D Congener.

A new [DyBiOCl(saph)] () Werner-type cluster has been prepared, which is the first Dy/Bi polynuclear compound with no metal-metal bond and one of the very few Ln-Bi (Ln = lanthanide) heterometallic complexes reported to date. The molecular compound has been deliberately transformed to its 1-D analogue [DyBiO(N)(saph)] () via the replacement of the terminal Cl ions by end-to-end bridging N groups. The overall metallic skeleton of (and ) can be described as consisting of a diamagnetic {Bi} unit with an elongated trigonal bipyramidal topology, surrounded by a magnetic {Dy} equilateral triangle, which does not contain μ-oxo/hydroxo/alkoxo groups.

Building Molecular Nanomagnets by Encapsulating Lanthanide Ions in Boron Nitride Nanotubes: Investigation.

Lanthanide-based single-ion magnets have attracted much interest due to their great potential for information storage at the level of one molecule. Among various strategies to enhance magnetization blocking in such complexes, the synthesis of axially symmetric compounds is regarded as the most promising. Here, we investigate theoretically the magnetization blocking of several lanthanide ions (Tb, Dy, Ho, Er, and Tm) encapsulated in highly symmetric zigzag boron nitride nanotubes (BNNTs) of different diameters with methodology.

Increasing the Magnetic Blocking Temperature of Single-Molecule Magnets.

The synthesis of single-molecule magnets (SMMs), magnetic complexes capable of retaining magnetization blocking for a long time at elevated temperatures, has been a major concern for magnetochemists over the last three decades. In this review, we describe basic SMMs and the different approaches that allow high magnetization-blocking temperatures to be reached. We focus on the basic factors affecting magnetization blocking, magnetic axiality and the height of the blocking barrier, which can be used to group different families of complexes in terms of their SMM efficiency.