The reaction of first row transition MII ions with KSCN in various solvents form tetrahedral (NMe4)2[MII(NCS)4] (M = Fe, Co), octahedral trans-MII(NCS)2(Sol)4 (M = Fe, V, Ni; Sol = MeCN, THF), and K4[MII(NCS)6] (M = V, Ni). The reaction of M(NCS)2(OCMe2)2 (M = Cr, Mn) in MeCN and [Co(NCMe)6](BF4)2 and KSCN in acetone and after diffusion of diethyl ether form M(NCS)2(Sol)2 that structurally differ as they form one-dimensional (1-D) (M = Co; Sol = THF), two-dimensional (2-D) (M = Mn; Sol = MeCN), and three-dimensional (3-D) (M = Cr; Sol = MeCN) extended structures. 1-D Co(NCS)2(THF)2 has trans-THFs, while the acetonitriles have a cis geometry for 2- and 3-D M(NCS)2(NCMe)2 (M = Cr, Mn). 2-D Mn(NCS)2(NCMe)2 is best described as MnII(μN,N-NCS)(μN,S-NCS)(NCMe)2 [= Mn2(μN,N-NCS)2(μN,S-NCS)2(NCMe)4] with the latter μN,S-NCS providing the 2-D connectivity. In addition, the reaction of Fe(NCS)2(OCMe2)2 and 7,7,8,8-tetracyanoquino-p-dimethane (TCNQ) forms 2-D structured FeII(NCS)2TCNQ. The magnetic behavior of 1-D C...

First Row Transition Metal(II) Thiocyanate Complexes, and Formation of 1-, 2-, and 3-Dimensional Extended Network Structures of M(NCS)2(Solvent)2 (M = Cr, Mn, Co) Composition

Coupling of acoustical and optical modes is introduced to interpret zero-phonon lines in extended absorption spectra of ${\mathrm{Fe}}^{2+}$ in binary compounds of local symmetry ${T}_{d}.$ Both cubic II-VI (CdTe, ZnTe, ZnSe, ZnS) and cubic III-V (GaAs, InP, GaP) compounds are included in analysis and calculations. For the case of ${\mathrm{Z}\mathrm{n}\mathrm{S}:\mathrm{F}\mathrm{e}}^{2+},$ which plays an important role here, interesting experiments are reported. The interpretation of the low-temperature absorption spectra of the seven systems unfolds generalities so all observed lines, as well as the absence of some expected lines, can be identified in the same generic way. In fact, only one parameter is freely varied, which is the coupling constant to one optical mode (additional to the usual acoustical one) which is necessary to explain high-energy lines. The general and consistent explanation of several lines for seven different systems provides a complete picture which allows a deep understanding of vibronic coupling to ${\mathrm{Fe}}^{2+}$ in binary compounds. The values of coupling constants explaining the experiments are tabulated.

/pdf/two-mode-jahn-teller-effect-in-the-absorption-spectra-of-fe-381cfb6iay.pdf

Two-mode Jahn-Teller effect in the absorption spectra of Fe^{2+} in II-VI and III-V semiconductors

A non-overlapping domain decomposition method with high-order transmission conditions and cross-point treatment for Helmholtz problems

We have studied magnetic interactions in chromium-based diluted magnetic semiconductors by measuring in detail the electron paramagnetic resonance spectrum of ${\mathrm{Cr}}^{2+}$ over the frequency range between 30 and 210 GHz at high magnetic fields up to 20 T oriented along different crystal axes. At low temperatures, crystals of chromium-alloyed zinc chalcogenides ${\mathrm{Zn}}_{1\ensuremath{-}x}{\mathrm{Cr}}_{x}$ (S, Se, Te) demonstrate complex properties that are neither of Brillouin nor of Van Vleck type. The behavior of these ${\mathrm{Cr}}^{2+}$ impurities in semimagnetic materials results from the interaction of the ground state with the low-lying electronic states of the $3d{\mathrm{Cr}}^{2+}$ ion and from the Jahn-Teller-induced distortion of the ${\mathrm{Cr}}^{2+}$ position in the host lattice. We measured optical transitions between these states and we could determine the magnetic-field dependence and the anisotropy of the electronic levels. We explain our results with the crystal-field model proposed by Vallin et al.,1 including a cubic crystal field and Jahn-Teller distortion, and we evaluate the dependence of the model parameters on the semiconductor host lattice.

/pdf/high-magnetic-field-epr-of-cr-based-diluted-magnetic-59098tmmut.pdf

High-magnetic-field EPR of Cr-based diluted magnetic semiconductors

The Jahn-Teller effect is invoked to explain the fine structure (isolated zero-phonon lines) observed in both the infrared emission and absorption spectra of substitutional ${\mathrm{Cr}}^{2+}$ impurities in ZnSe and ZnS. The ground $^{5}D_{2}$ term of ${\mathrm{Cr}}^{2+}$ is split by crystal field into a $^{5}T_{2}$ ground multiplet and an excited $^{5}E$ multiplet. We look at transitions among levels belonging to these two multiplets, which happen to be in the near infrared region. Spin-orbit and spin-spin interactions are taken into account. The Jahn-Teller coupling is introduced as a linear coupling considering both $ϵ$ and ${\ensuremath{\tau}}_{2}$ phonons. The Lanczos-recursion procedure with a proper choice of the initial state is used to calculate the vibronic functions and energies. It is found that $ϵ$ modes only lead to intensities that do not agree well with those of the zero-phonon doublet observed both in emission and absorption in the cases of ZnS and ZnSe, while ${\ensuremath{\tau}}_{2}$ modes give a good explanation of transition energies and transitions strengths in the same cases. A discussion of the relatively high strength of the vibronic coupling for Cr in comparison with other impurities in the same compounds is also included.

Jahn-Teller effect in the emission and absorption spectra of Zn S : Cr 2 + and Zn Se : Cr 2 +

https://hal.archives-ouvertes.fr/hal-01244511/document

GetDDM: An open framework for testing optimized Schwarz methods for time-harmonic wave problems ☆

Excitation spectrum of Fe2+ in a tetrahedral potential: Dynamic Jahn-Teller effect.

Optical and magnetic properties of Fe2+ and Cr2+ in II-VI semiconductors : the Jahn-Teller effect

Near and far infrared transitions of Fe2+ in cubic II-VI semiconductors: Dynamic Jahn-Teller interaction

Background Microbial culture collections play a key role in taxonomy by studying the diversity of their accessions and providing well characterized strains to the scientific community for fundamental and applied research. These microbial resource centers thus need to implement new standards in species delineation, including whole-genome sequencing and phylogenomics. In this context, the genomic needs of the Belgian Coordinated Collections of Microorganisms (BCCM) were studied, resulting in the GEN-ERA toolbox. The latter is a unified cluster of bioinformatic workflows dedicated to both bacteria and small eukaryotes (i.e. yeasts). Findings This public toolbox allows researchers without a specific training in bioinformatics to perform robust phylogenetic analyses. Hence, it facilitates all steps from genome downloading and quality assessment, including genomic contamination estimation, to tree reconstruction. It also offers workflows for average nucleotide identity comparisons and metabolic modeling. Technical details Nextflow workflows are launched by a single command and are available on the GEN-ERA GitHub repository (https://github.com/Lcornet/GENERA). All the workflows are based on Singularity containers to increase reproducibility. Testing The toolbox was developed for a diversity of microorganisms, including bacteria and fungi. It was further tested on an empirical dataset of 18 (meta)genomes of early-branching Cyanobacteria, providing the most up-to-date phylogenomic analysis of the Gloeobacterales order, the first group to diverge in the evolutionary tree of Cyanobacteria. Conclusion The GEN-ERA toolbox can be used to infer completely reproducible comparative genomic and metabolic analyses on prokaryotes and small eukaryotes. Although designed for routine bioinformatics of culture collections, it can also be useful for other applications, as shown by our case study on Gloeobacterales.

The GEN-ERA toolbox: unified and reproducible workflows for research in microbial genomics

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