Zwitterionic iodonium species afford halogen bond-based porous organic frameworks

Abstract

Porous architectures characterized by parallel channels arranged after honeycomb or rectangular patterns are identified in two polymorphic crystals of a zwitterionic 4-(aryliodonio)-benzenesulfonate. The channels are filled by disordered water molecules...

Thiazolium Salts as Chalcogen Bond Donors

“…The interactional profile around sulfur in thiazolium cations is reminiscent of that around iodine in λ 3 -iodonium cations, , iodine forming charge assisted halogen bonds (HaBs) with geometries and topologies similar to those described in this paper (Figure ).…”

The importance of tetrel bonding interactions with carbon in two arrestive iso-structural Cd(ii)–Salen coordination complexes: a comprehensive DFT overview in crystal engineering

“…The non-covalent interaction (NCI) calculations were carried out using Gaussian-16 49 at the PBE0-D3/def2-SVP level of theory 50,51 and the crystallographic coordinates. The X-ray coordinates were used because we were interested in evaluating the interactions as they exist in the solid state, instead of finding the most stable geometry in the gas phase.…”

“…This methodology has been previously used to evaluate interactions in the solid state. 51 The interaction energies were computed by calculating the difference between the energies of isolated monomers and their assembly. The interaction energies were corrected for the basis set superposition error (BSSE) by employing the methodology proposed by Boys–Bernardi.…”

Controlled Halogen-Bond-Involving Assembly of Double-σ-Hole-Donating Diaryliodonium Cations and Ditopic Arene Sulfonates

“…Halogen bonding (abbreviated as XB) has found a broad spectrum of applications in diverse fields of chemistry including crystal engineering, , design and fabrication of functional materials − (e.g., phosphorescent systems and perovskite solar cells), ion recognition, − noncovalent catalysis, − and drug design. , Hypervalent halogen compounds (especially I III -based species, i.e., λ 3 derivatives) are particularly interesting as XB-based tectons because they can function as double-σ-hole-donating XB species , (biaxial donors in another terminology) and this feature has been exploited in catalysis, ,,, organic synthesis, materials science, and crystal engineering. ,− …”