The Preparation and Crystal Structures of Octaoxoketocalix[8]arene Derivatives: The Ketocalixarene Counterparts of the Largest "Major" Calixarene.

The purpose of this study was to synthesize and structurally characterize ketocalixarenes (i.e., calixarenes where the bridging methylene bridges are replaced by carbonyl groups) derived from the largest "major" calixarene, namely --butylcalix[8]arene .

Novel Methods for the Formation of Free Carbyne Radicals in Solution.

Carbyne free radicals (RC) are usually associated with high-energy processes, thus research on their preparation, chemical reactivity, and prevalence under mild conditions is scarce. Recently, it was reported that metallo-complexes containing CR ligands may undergo spontaneous degradation in aqueous solutions to produce free RC radicals. These highly reactive species may react with each other to form the corresponding alkyne and other products.

The Conformational Behaviour of Fluorinated Tetrahydrothiopyran.

We present a comprehensive study on the conformational behavior of diversely substituted 4-fluorotetrahydrothiopyran derivatives. Through quantum chemical simulations including DFT as well as NBO and NPA analysis, we elucidate the pivotal role of electrostatic interactions, occasionally complemented by hyperconjugative interactions, in stabilizing axial fluorine conformers. Less polar conformers were occasionally obtained, attributed to the interplay of electrostatic and hyperconjugative interactions.

The photochemistry and photophysics of benzoyl-carbazole.

Benzoyl-carbazole and its derivatives are considered a platform for exploring processes such as room temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF). They have also been reported to exhibit dual emission, but there is a great spectral variability in the relative intensity of the emission bands reported in different studies. To better understand the fundamental photophysical properties, we set to explore BCz and its perfluorinated derivative F5BCz using spectroscopy and quantum chemical simulations.

Controlling helicene's pitch by molecular tethering.

We applied post-cyclization annulation to introduce a series of tethered S-shaped double [4]helicenes in which the intramolecular tether imposes a specific helical handedness. Introducing a tether and then shortening the tether length incrementally increase the pitch angle of [4]helicene, thus enabling a quantitative study of the effects of helicene's pitch on its electronic and (chiro)optical properties.