The charge distribution of halogen atoms on organochlorine compounds can be highly anisotropic and even display a so-called σ-hole, which leads to strong halogen bonds with electron donors. In this paper, we have systematically investigated a series of chloromethanes with one to four chloro substituents using a polarizable multipole-based molecular mechanics model. The atomic multipoles accurat...

The role of the closing lecture in a Faraday Discussion is to summarise the contributions made to the Discussion over the course of the meeting and in so doing capture the main themes that have arisen. This article is based upon my Closing Remarks Lecture at the 203rd Faraday Discussion meeting on Halogen Bonding in Supramolecular and Solid State Chemistry, held in Ottawa, Canada, on 10-12th Ju...

Hydrogen and halogen bonds are compared on the basis of ab initio calculations performed for complexes linked through these interactions. The Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbitals (NBO) method are applied for a deeper understanding of the nature of interactions. Both interactions are ruled by the same effects of hyperconjugation and rehybridization. In gener...

The crystal structures of the 3-halopyridinium hexachloroplatinate(IV) dihydrates (HPyX-3)(2)[PtCl(6)]x2H(2)O [(1), X = Br; (2a), (2b), X = I] comprise networks in which the molecular components are linked via N-H...O and O-H...Cl-Pt hydrogen bonds and Pt-Cl...X-C halogen bonds (X = Br, I). The iodo derivative has been isolated in two polymorphic forms. Of particular interest to the understandi...

MP2/aug-cc-pVTZ calculations were performed for complexes of BrF₃ and BrF₅ acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. The molecular hydrogen donates electrons by its σ-bond, while in remaining moieties-in complexes of hydrocarbons; such an electron transfer follows from π-electrons. The complexes are...

Benchmark quality structures and interaction energies have been produced using explicitly correlated coupled cluster methods for a systematic series of hydrogen and halogen bonded complexes: B···HCCH, B···HCl and B···ClF, with six different Lewis bases B. Excellent agreement with experimental structures is observed, verifying the method used to deduce the equilibrium deviation from collinearity...

The substrate heater designed for this investigation is a front side substrate heating system. It consists of 10 conventional tungsten halogen lamps and an aluminum reflector, total input electrical power of 5 kW. The substrate is heated by means of a radiation from conventional tungsten halogen lamps directed to the substrate through a glass window. This design allows easy replacement of the l...

The destabilizing p53 cancer mutation Y220C creates a druggable surface crevice. We developed a strategy exploiting halogen bonding for lead discovery to stabilize the mutant with small molecules. We designed halogen-enriched fragment libraries (HEFLibs) as starting points to complement classical approaches. From screening of HEFLibs and subsequent structure-guided design, we developed substitu...

Moisture content and its distribution is a critical parameter in the production of cereal bars. Inappropriate control this quality can lead to non-conforming products excess waste on lines. In field hyperspectral imaging, search for alternative light sources stabilised-halogen (cheaper emitting less heat) growing need application technology industry. This study compares three different illumina...