J. Appl. Cryst.の発刊に際して

We review the history of the parallel tempering simulation method. From its origins in data analysis, the parallel tempering method has become a standard workhorse of physicochemical simulations. We discuss the theory behind the method and its various generalizations. We mention a selected set of the many applications that have become possible with the introduction of parallel tempering, and we suggest several promising avenues for future research.

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Parallel tempering: Theory, applications, and new perspectives

New Cu(II), Co(II), Ni(II) complexes with aroyl-hydrazone based ligand. Synthesis, spectroscopic characterization and in vitro antibacterial evaluation

The design of artificial systems that mimic highly evolved and finely tuned natural photosynthetic systems is a subject of intensive research. We report herein a new approach to constructing supramolecular systems for the photocatalytic generation of hydrogen from water by encapsulating an organic dye molecule into the pocket of a redox-active metal-organic polyhedron. The assembled neutral Co4L4 tetrahedron consists of four ligands and four cobalt ions that connect together in alternating fashion. The cobalt ions are coordinated by three thiosemicarbazone NS chelators and exhibit a redox potential suitable for electrochemical proton reduction. The close proximity between the redox site and the photosensitizer encapsulated in the pocket enables photoinduced electron transfer from the excited state of the photosensitizer to the cobalt-based catalytic sites via a powerful pseudo-intramolecular pathway. The modified supramolecular system exhibits TON values comparable to the highest values reported for related cobalt/fluorescein systems. Control experiments based on a smaller tetrahedral analogue of the vehicle with a filled pocket and a mononuclear compound resembling the cobalt corner of the tetrahedron suggest an enzymatic dynamics behavior. The new, well-elucidated reaction pathways and the increased molarity of the reaction within the confined space render these supramolecular systems superior to other relevant systems.

A Metal–Organic Tetrahedron as a Redox Vehicle to Encapsulate Organic Dyes for Photocatalytic Proton Reduction

Three new pseudohalide bridged dinuclear Zn(II) Schiff base complexes: Synthesis, crystal structures and fluorescence studies

Co(III), Ni(II), Zn(II) and Cd(II) complexes with 2-acetyl-2-thiazoline thiosemicarbazone: Synthesis, characterization, X-ray structures and antibacterial activity.

Coordination behaviour of Schiff base 2-acetyl-2-thiazoline hydrazone (ATH) towards cobalt(II), nickel(II) and copper(II)

Structural characterization of a thiazoline-pyrazole ligand and its complexes with cobalt(II) and copper(II)

The copper complex [CuCl2(TzHy)] has been synthesized and its crystal structure determined. The coordination complex contains polymeric [CuCl2(TzHy)]n chains in which the units are linked by μ-chloro bridges. The chains run along the crystallographic c axis. The geometry around the copper(II) is best described as distorted square pyramidal. The equatorial positions are occupied by Cl(1) and Cl(2) ligands and one thiazolinic nitrogen atom and another hydrazinic nitrogen atom, from TzHy ligand. The axial position is occupied by the Cl(2b) ligand. The magnetic susceptibility measurements in the temperature range 4 – 290 K show a weak antiferromagnetic intrachain interactions (J = −8.6 cm−1).

Crystal Structure and Magnetic Exchange in the Single Chloride‐Bridged Copper(II) Chain Compound [CuCl2(TzHy)] [TzHy = (4,5‐dihydro‐1,3‐thiazol‐2‐yl)hydrazine]

Coordination chemistry of thiazoline/thiazolidine derivatives. I: Crystal structure of 2-(2-pyridyl)imino-N-(2-thiazolin-2-yl)thiazolidine (PyTT) and study of its interaction with nickel(II)

F. Luna-Giles

Papers

Co(III), Ni(II), Zn(II) and Cd(II) complexes with 2-acetyl-2-thiazoline thiosemicarbazone: Synthesis, characterization, X-ray structures and antibacterial activity.

Coordination behaviour of Schiff base 2-acetyl-2-thiazoline hydrazone (ATH) towards cobalt(II), nickel(II) and copper(II)

Structural characterization of a thiazoline-pyrazole ligand and its complexes with cobalt(II) and copper(II)

Crystal Structure and Magnetic Exchange in the Single Chloride‐Bridged Copper(II) Chain Compound [CuCl2(TzHy)] [TzHy = (4,5‐dihydro‐1,3‐thiazol‐2‐yl)hydrazine]

Coordination chemistry of thiazoline/thiazolidine derivatives. I: Crystal structure of 2-(2-pyridyl)imino-N-(2-thiazolin-2-yl)thiazolidine (PyTT) and study of its interaction with nickel(II)