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Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

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 versus Hydrogen Bonding: A Molecular Orbital Perspective Previously appeared as Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

Revealing molecular self-assembly and geometry of non-covalent halogen bonding by solid-state NMR spectroscopy.

We report a new spectroscopic fingerprint of intermolecular contacts in halogen bond-driven self-assembling aggregates and a precise determination of intermolecular NI distances in microcrystalline samples.

Validated scoring of halogen bonding in molecular design

As a rather new type of non-covalent interaction, halogen bonding is slowly being integrated into molecular modeling and the drug design process. Aromatic halogenated molecules can theoretically form halogen bonds with any electron donor. Based on quantum chemical calculations, we evaluated the interaction energies between several halobenzenes and the oxygen of N-methylacetamide, representing t...

pH controlled assembly of a self-complementary halogen-bonded dimer.

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 ...