Electrochemical activation of halogen bonding

Three situa- tions are considered, (i) halogenated radical species acting as halogen bond do- nors, as found in iodotetrathiafulvalene-based chiral conductors or

The nature of these adducts has been established by means of relativistic DFT calculations, showing that the 1:1 complex is indeed a halogen bonded one while the 1:2 adduct

Noncovalent interactions such as hydrogen bonding, halogen bonding, and hydrophobic interactions contributed more towards the binding affinity of TOP2A with modified drug D10.. The

Besides, molecular calculations (PBEPBE-D2 aug-cc-pVTZ) of adducts at the experimental frozen geometry have been used to evaluate the topological properties of the

Note that, due to their strong electronegativity, the functionalization of the TTF core with electron-withdrawing halogen atoms rises the oxidation potential of the TTF

This calculated charge repartition is in good agreement with the organization of the molecule 2b in the solid state where predominant hydrogen bonding interactions

The ability of the thiocyanate anion to interact with halogen bond donors in the solid state was however recently demonstrated by Bock and Holl, who described its halogen

Overall, the theoretical calculation confirms the strong activation of both iodine and sulfur atoms of the TTF core in the oxidized salt (E-1)Cl, consistent with the structurally