Effects of Dispersion and Charge-Transfer Interactions on Structures of Heavy Chalcogenide Compounds: A Quantum Chemical Case Study for (Et Bi) Te.

The reasons for the unusually small Bi-Te-Bi bond angle of 86.6° observed in the crystal strucure of (Et Bi) Te are investigated by quantum chemical calculations. With the help of coupled cluster theory at the CCSD(T) level it is demonstrated that the structure of an isolated monomer should have a bond angle larger than 90°, despite a Bi-Bi distance in good agreement with the value of 4.

Synthesis of Furan-Annelated BINOL Derivatives: Acid-Catalyzed Cyclization Induces Partial Racemization.

In this account, we describe the synthesis of a series of BINOL-based bis- and trisphosphoric acids 11d/e/f, which commonly feature an unusual phosphoric acid monoester motif. This motif is generated by an acid-catalyzed 5- endo- dig cyclization of the 3-alkynyl-substituted BINOL precursors to give the corresponding Furan-annelated derivatives, followed by phosphorylation of the remaining phenolic alcohols. In the cyclization reaction, we observed an unexpected partial racemization in the bis- and tris-BINOL scaffolds, leading to mixtures of diastereomers that were separated and characterized spectroscopically and by X-ray crystal structure analyses.

Aromatic Thioethers as Novel Luminophores with Aggregation-Induced Fluorescence and Phosphorescence.

Here we report on a novel system based on aromatic thioethers with unique luminescence properties. Fifteen different compounds were investigated in detail on their luminescence properties using UV/Vis absorption and steady-state and time-resolved luminescence spectroscopy. Excited state lifetimes as well as quantum yields were determined, and the toxicity towards HeLa cells was investigated.