Electrostatics Explains the Reverse Lewis Acidity of BH₃ and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies.

ABSTRACT: The reaction path for the formation of BX₃-NH₃ (X = H, F, Cl, Br) complexes was divided into two processes: (i) rehybridization of the acid while adopting a pyramidal geometry, and (ii) the complex formation from the pyramidal geometries of the acid and base. The interacting quantum atom (IQA) method was used to investigate the Lewis acidity trend of these compounds. This topological analysis suggests that the boron-halogen bond exhibits a considerable degree of ionicity. A relative energy gradient (REG) analysis on IQA energies indicates that the acid-base complex formation is highly dependent on electrostatic energy. With increasing halogen electronegativity, a higher degree of ionicity of the B-X is observed, causing an increase in the absolute value of X and B cha

SUBMITTER: Duarte LJ 

PROVIDER: S-EPMC8503881 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature