Charge-Shift Bonding Propensity in Halogen-Bonded BXY (B Is a Small Lewis Base H₂O or NH₃; X and Y Are Halogen Atoms) Complexes: An NBO/NRT/AIM Investigation.

ABSTRACT: Charge-shift (CS) bonding is a new bonding paradigm in the field of chemical bonds. Our recent study has revealed that certain Cu/Ag/Au-bonds display both CS bonding and ω-bonding characters. In this investigation, we extend our study to halogen bonding. Our focus is on scrutinizing the CS bonding in halogen-bonded BXY (B is a small Lewis base H₂O or NH₃; X and Y are halogen atoms) complexes by using natural bond orbital (NBO) analysis, natural resonance theory (NRT), and atoms in molecules (AIM) methods. The primary objective is to establish a connection between halogen bonding (B-X) in BXY and CS bonding in free XY (di-halogens). The calculations indicate that the studied BXY can be classified into two types. One type with a weak halogen bond shows closed-shell inte

SUBMITTER: Song J 

PROVIDER: S-EPMC10489069 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature