Symmetry Breaking in a Triferrous Extended Metal Atom Chain.

Semilocal and random phase approximation (RPA) density functional theory (DFT) and complete active space (CASSCF + NEVPT2) methodologies were applied to investigate a new class of extended metal atom chain (EMAC) complexes. A novel triferrous complex has been synthesized recently that does not utilize the usual 2,2'-dipyridylamine (dpa) ligand framework, which essentially always results in a tetragonal coordination environment and general formula M(dpa)X, where X is an anion. Instead, the triferrous complex utilizes a dianionic, 2,6-bis(trimethylsilylamido)pyridine ligand (L) resulting in the formation of trigonal complexes with general formula .

Planting the Seeds of a Decision Tree for Ionic Liquids: Steric and Electronic Impacts on Melting Points of Triarylphosponium Ionic Liquids.

While machine learning and artificial intelligence offer promising avenues in the computer-aided design of materials, the complexity of these computational techniques remains a barrier for scientists outside of the specific fields of study. Leveraging decision tree models, inspired by empirical methodologies, offers a pragmatic solution to the knowledge barrier presented by artificial intelligence (AI). Herein, we present a model allowing for the qualitative prediction of melting points of ionic liquids derived from the crystallographic analysis of a series of phosphonium-based ionic liquids.

Comparison of N···I and N···O Halogen Bonds in Organoiodine Cocrystals of Heterocyclic Aromatic Diazine Mono--oxides.

A series of cocrystals of halogen bond donors 1,4-diiodotetrafluorobenzene (-FDIB) and tetraiodoethylene (TIE) with five aromatic heterocyclic diazine mono--oxides based on pyrazine, tetramethylpyrazine, quinoxaline, phenazine, and pyrimidine as halogen bonding acceptors were studied. Structural analysis of the mono--oxides allows comparison of the competitive occurrence of N···I vs O···I interactions and the relative strength and directionality of these two types of interactions. Of the aromatic heterocyclic diazine mono--oxide organoiodine cocrystals examined, six exhibited 1:1 stoichiometry, forming chains that utilized both N···I and O···I interactions.

Developing Structural First Principles for Alkylated Triphenylphosphonium-Based Ionic Liquids.

While ionic liquids have proved to be versatile materials for a wide spectrum of applications, e.g., energy, materials, and medicine, several challenges remain concerning the rational design of novel materials.

Improvement of patient outcomes following therapeutic optimization of chronic urticaria: two-year data from France as part of the international real-life AWARE study.

Background: It is important to assess the burden of chronic urticaria (CU) with real-life studies. The AWARE study was performed in 36 countries over two years in CU patients resistant to H1-antihistamines.

Objectives: To correlate patient-reported outcomes and available therapeutic options in CU patients.