Halogen Bonding from the Bonding Perspective with Considerations for Mechanisms of Thyroid Hormone Activation and Inhibition.

ABSTRACT: Halogen bonding interactions are often discussed in terms of an area of positive electrostatic potential on the halogen center along the bond axis called the σ-hole, yet various authors have noted a lack of completeness in this model. The nature of the XB interaction is explored from the perspective of bonding theories beginning from models that explain the electrostatic σ-hole and continuing to orbital-based donor-acceptor descriptions in which the donor lone pair MO mixes with the acceptor R-X and R-X* MOs to form a set of XB MOs related to three-center-four-electron bonding in hypervalent molecules. The strength of the XB interaction for a large series of RX···Cl^- and RX···SeMe₂ complexes correlate well with the energy of the acceptor R-X* MO and the contribution o

SUBMITTER: Bayse CA 

PROVIDER: S-EPMC6376990 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature