Halogen bonding interactions of 15 crystalline 3-iodopyridinium systems were investigated. These derived from four N-alkylated salts prepared in this study. The experimental results the solid state show that halogen acts as a secondary intermolecular force these charged but sustains high directionality interaction presence other forces. bonds donated by polytopic cations are also sufficient to ...

We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A(-) and the analogous hydrogen-bonded complexes DH⋅⋅⋅A(-) (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. One purpose was to obtain a set of consistent data from which reliable trends in structure and stab...

Extreme toxicity, corrosiveness, and volatility pose serious challenges for the safe storage and transportation of elemental chlorine and bromine, which play critical roles in the chemical industry. Solid materials capable of forming stable nonvolatile compounds upon reaction with elemental halogens may partially mitigate these challenges by allowing safe halogen release on demand. Here we demo...

Phenols and their corresponding phenoxide anions can form halogen bonds with neutral iodotriazoles. The strength of these interactions depends critically on the protonation state of the oxygen atom - the interaction of the phenoxide anion is more than an order of magnitude stronger than the corresponding phenol. The assembly of a molecule bearing both an iodotriazole and a phenoxide anion into ...

A novel co-crystal, [(BTEMPO)2(2+)·4I2·2I5(-)] (BTEMPO(+) = 4-benzoyloxy-2,2,6,6-tetramethylpiperidinyl-1-oxoammonium cation), was successfully constructed using iodine and 4-benzoyloxy-2,2,6,6-tetramethylpiperidinyl-1-oxy free radical (BTEMPO) as starting materials and was well characterized by XRD, Raman and calculation. The co-crystal possesses a fascinating 3D anionic cage structure formed ...

Extreme toxicity, corrosiveness, and volatility pose serious challenges for the safe storage and transportation of elemental chlorine and bromine, which play critical roles in the chemical industry. Solid materials capable of forming stable nonvolatile compounds upon reaction with elemental halogens may partially mitigate these challenges by allowing safe halogen release on demand. Here we demo...

The formation of a pair extended networks sustained by halogen bonds based upon two regioisomers photoproduct, namely rctt-1,3-bis(4-pyridyl)-2,4-bis(phenyl)cyclobutane (ht-PP) and rctt-1,2-bis(4-pyridyl)-3,4-bis(phenyl)cyclobutane (hh-PP), that have varied topology is reported. These are held together via I?N between the photoproduct halogen-bond donor 1,4-diiodoperchlorobenzene (C6I2Cl4). obs...

This paper describes a new method for the transannular functionalization of γ-C−H bonds in alicyclic amines to install C(sp3)−halogen, oxygen, nitrogen, boron, and sulfur bonds. The key challenge this transformation is controlling relative rate Cγ−H versus Cα−H functionalization. We demonstrate that selectivity can be achieved by pre-complexation substrate with Pd prior addition oxidant. approa...

The σ-hole theory describes the anisotropic distribution of electrostatic potential organic substituents that participate in a broad range nonclassical noncovalent (ncNC) interactions found chemistry and biochemistry. This review explores how halogen bonds, chalcogen bonds tetrel can affect structures, assemblies, functions peptides proteins. These three types ncNC have energies are comparable ...

BACKGROUND Halogen bonding has recently come to play as a target for lead optimization in rational drug design. However, most docking program don't account for halogen bonding in their scoring functions and are not able to utilize this new approach. In this study a new and improved halogen bonding scoring function (XBSF) is presented along with its implementation in the AutoDock Vina molecular ...