An Odd‐Electron Complex [Ruk(NOm)(Qn)(terpy)]2+ with Two Prototypical Non‐Innocent Ligands

Six combinations of oxidation states are conceivable for the paramagnetic title complex. Single‐crystal X‐ray diffraction, spectroscopic analysis (IR, EPR at conventional and high frequency), and DFT calculations establish that it is the iminosemiquinone radical structure that is formed: [Ru^k(NO^m)(Qⁿ)(terpy)]²⁺ (k=2+, m=1+, n=1?).

     

Synthesis and Characterization of Bis-1,2,3-Triazole Ligand and its Corresponding Copper Complex for the Development of Electrochemical Affinity Biosensors

The bis-triazole ligand and its corresponding copper complexes were synthesized and characterized for the first time and proposed as new labels for the development of electrochemical aptasensors. The bis-triazole ligand was prepared from methyl 1,6-heptadiyne-4-carboxylate and 2-(azidomethyl)phenol using classical CuAAC in presence of different copper salts. The X-ray structure of bis-triazole showed a symmetry center (C1). UV-Vis and X-band EPR spectra showed that the coordination capacity of the bis-triazole ligand was improved in the presence of triethylamine due to deprotonation of the triazole and phenolate moieties. After complexation with copper, the obtained complex was successfully attached to an anti-estradiol aptamer through thiol-maleimide coupling, and the resulting labelled aptamer was immobilized on a carbon screen-printed electrode by carbodiimide coupling. The electrochemical response of the resulting sensor was shown to decrease in the presence of estradiol, demonstrating that the developed complexes can be applied for the development of aptasensors.     

Sugar latexes as a new type of binder for water-based paint and coating

Sugar latexes based on saccharid derivatives, such as 3-MDG, 1- or 3-MDF and ITDF, have been synthesized in batch and semi-continuous emulsion polymerization. The polymerizations were carried out at 60 or 70°C, initiated by potassium peroxodisulfate, (KPS), in the presence of either ionic or non-ionic surfactant. The effect of the type and concentration of the surfactant and the type of polymerization process on the colloidal and rheological properties was studied. It was found that the particles size increased with using a non-ionic surfactant. Monodisperse particles were obtained by using SDS below its CMC, and smaller polydisperse latexes were observed when the SDS conc. was above the CMC. The latexes exhibit different non-Newtonian flows depending on the solid content and on the additives.     

An Artificial Intelligence Approach for Tackling Conformational Energy Uncertainties in Chiroptical Spectroscopies

Determination of the absolute configuration of chiral molecules is a prerequisite for obtaining a fundamental understanding in any chirality-related field. The interaction with polarised light has proven to be a powerful means to determine this absolute configuration, but its application rests on the comparison between experimental and computed spectra for which the inherent uncertainty in conformational Boltzmann factors has proven to be extremely hard to tackle. Here we present a novel approach that overcomes this issue by combining a genetic algorithm that identifies the relevant conformers by accounting for the uncertainties in DFT relative energies, and a hierarchical clustering algorithm that analyses the trends in the spectra of the considered conformers and identifies on-the-fly when a given chiroptical technique is not able to make reliable predictions. The effectiveness of this approach is demonstrated by considering the challenging cases of papuamine and haliclonadiamine, two bis-indane natural products with eight chiral centres and considerable conformational heterogeneity that could not be assigned unambiguously with current approaches.