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...

Halogen bonding (HB) has emerged as a promising route for designing supramolecular assemblies due to its directional nature and versatility in modifying interactions through the choice of halogens molecular...

A distinct difference between the three-center halogen bond and analogous coordinative of silver is demonstrated by computational, X-ray crystallographic solution NMR spectroscopic investigations their complexes with a bidentate Lewis base. Iodine(I) preferentially forms an entropically favored monomeric complex, whereas silver(I) enthalpically dimeric complexes. Counterion coordination conside...