Novel Bonding Mode in Phosphine Haloboranes.

ABSTRACT: We have predicted, using a wide range of theoretical models, the potential energy surfaces of dative bond stretching in some phosphine haloboranes and closely associated analogues. It is shown that these dative complexes demonstrate unusual bond stretching potentials that are characterized by having multiple inflection points and are not able to be fit to any traditional Morse or Lennard-Jones-type curve. Specifically, in the case of Cl₃B-PH₃, this effect is so pronounced that the surface actually exhibits two distinct minima. To the best of our knowledge, this is the first example of such a unique bonding phenomenon reported for these species and is explained by the competition between the energetic cost of the required pyramidalization of the Lewis acid to form a da

SUBMITTER: Almas QL 

PROVIDER: S-EPMC6641503 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature