Kolar, Michal; Hostas, Jiri; Hobza, Pavel published the artcile< The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole>, Electric Literature of 1435-43-4, the main research area is halogen bond strength directionality sigma hole magnitude size effect.
The σ-holes of halogen atoms on various aromatic scaffolds were described in terms of their size and magnitude. The electrostatic potential maps at the CAM-B3LYP-D3(bj)/def2-QZVP level were calculated and the σ-holes of >100 aromatic analogs were thoroughly analyzed to relate the σ-holes to the binding preferences of the halogenated compounds Both the size and magnitude of the σ-hole increase when passing from chlorinated to iodinated analogs. Also, the σ-hole properties were studied upon chem. substitution of the aromatic ring as well as in the aromatic ring. Further, the angular variations of the interactions were studied on a selected set of halogenbenzene complexes with argon and hydrogen fluoride (HF). To analyze interaction energy components, DFT-SAPT angular scans were performed. The interaction energies of bromobenzene complexes were evaluated at the CCSD(T)/complete basis set level providing the benchmark energetic data. The strength of the halogen bond between halogenbenzenes and Ar atoms and HF mols. increases while its directionality decreases when passing from chlorine to iodine. The decrease of the directionality of the halogen bond is larger for a HF-containing complex and is caused by electrostatic and exchange-repulsion energies. These findings are especially valuable for protein-halogenated ligand-binding studies, applied in the realm of rational drug development and lead optimization.
Physical Chemistry Chemical Physics published new progress about Aryl halides Role: PRP (Properties). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Electric Literature of 1435-43-4.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics