Triazolide Complexes of Sodium and Potassium in the Gas Phase.

Aromatic organometallic complexes, such as ferrocene and the "inverse sandwich complex" [NaCp], are stabilized via charge-transfer (C-T) interactions and cation-π interactions (i.e., charge-induced dipole and charge-quadrupole interactions).

Development of thiacrown ligands for encapsulation of mercury-197m/g into radiopharmaceuticals.

The theranostic pair mercury-197m and mercury-197g (Hg, = 23.8 h/64.14 h), through their γ rays and Meitner-Auger electron emissions, have potential use as constituents in radiopharmaceuticals to treat small metastatic tumours.

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention.

Infrared (IR) spectroscopy is an important analytical tool in various chemical and forensic domains and a great deal of effort has gone into developing methods for predicting experimental spectra. A key challenge in this regard is generating highly accurate spectra quickly to enable real-time feedback between computation and experiment. Here, we employ Graphormer, a graph neural network (GNN) transformer, to predict IR spectra using only simplified molecular-input line-entry system (SMILES) strings.

Bridging the Gap between Differential Mobility, Log , and Log Using Machine Learning and SHAP Analysis.

Aqueous solubility, log , and the water-octanol partition coefficient, log , are physicochemical properties that are used to screen the viability of drug candidates and to estimate mass transport in the environment. In this work, differential mobility spectrometry (DMS) experiments performed in microsolvating environments are used to train machine learning (ML) frameworks that predict the log and log of various molecule classes. In lieu of a consistent source of experimentally measured log and log values, the OPERA package was used to evaluate the aqueous solubility and hydrophobicity of 333 analytes.

Selective Chelation of the Exotic Meitner-Auger Emitter Mercury-197 m/g with Sulfur-Rich Macrocyclic Ligands: Towards the Future of Theranostic Radiopharmaceuticals.

Mercury-197 m/g are a promising pair of radioactive isomers for incorporation into a theranostic as they can be used as a diagnostic agent using SPECT imaging and a therapeutic via Meitner-Auger electron emissions. However, the current absence of ligands able to stably coordinate Hg to a tumour-targeting vector precludes their use in vivo. To address this, we report herein a series of sulfur-rich chelators capable of incorporating Hg into a radiopharmaceutical.