Reassessing the Role of σ Holes in Noncovalent Interactions: It is Pauli Repulsion that Counts.

ABSTRACT: A number of prototypical weak electron donor-electron acceptor complexes are investigated by the Symmetry Adapted Perturbation Theory, some of which belong to novel classes of weak bonds such as halogen and chalcogen bonds. Also included are complexes involving strong Lewis acids such as BeO and AuF. The common view in the literature is to associate these novel bonds with a variety of "holes", σ, π, δ, or positive areas in their electrostatic potential maps. The presumption is that these positive areas of the electrostatic potential are indicative of the electrostatic nature of these noncovalent bonds. The electrostatic view extends to the explanations of the directionality of approaches between the subsystems forming these bonds. This work demonstrates that one common

SUBMITTER: Szczesniak MM 

PROVIDER: S-EPMC9021534 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature