Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
Symmetry adapted perturbation theory anlysis and intermolecular overlap volume calculations are used to investigate the origins of halogen- and hydrogen bond directionality. The central finding is that exchange-repulsion is primarily responsible for destabilizing both types of interaction as the R-x⋯Y (x = H, Cl, Br) angle deviates from linearity. The particular shape of the electron density envelope on the halogen/hydrogen bond donor plays a large role in dictating the degree to which a complex is destabilized upon R-x⋯Y rotation, with halogen bonds exhibiting a roughly linear destabilization and hydrogen bonds exhibiting destabilization that is approximately quadratic.more » « less
