π-Stacking, C–H/π, and Halogen Bonding Interactions in Bromobenzene and Mixed Bromobenzene–Benzene Clusters

Hydrogen Bonding versus π-π Stacking Interactions in Imidazolium-Oxalatoborate Ionic Liquid.

Intermolecular features like hydrogen bonding and π-type interactions play pivotal roles in stabilizing molecular structures in ionic liquids with planar rings and hydrogen-bond donors and acceptors. However, the delicate interplay among these interactions is complicated and depends on specific ion types. In this work, ab initio molecular dynamics simulations were performed to reveal competitiv...

Theoretical study of the effects of substituent and quadrupole moment on π-π stacking interactions with coronene

Stability of the π-π stacking interactions in the Ben||substituted-coronene and HFBen||substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CF3, CN and NO). ...

Novel Noncovalent Interactions in Catalysis: A Focus on Halogen, Chalcogen, and Anion-π Bonding

Noncovalent interactions play an important role in many biological and chemical processes. Among these, hydrogen bonding is very well studied and is already routinely used in organocatalysis. This Short Review focuses on three other types of promising noncovalent interactions. Halogen bonding, chalcogen bonding, and anion-π bonding have been introduced into organocatalysis in the last few years...

On Pi-Stacking, CH/Pi, and Halogen Bonding in Halobenzene Clusters: Resonant 2-Photon Ionization Studies of Chlorobenzene

A theoretical study on halogen-π interactions: X-C2-Y…C8H8 complexes

M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...