Inside Back Cover: A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions (Chem. Eur. J. 48/2016)

Abstract

The importance of electrostatic and dispersion attractive interactions play a central role in promoting very high binding energies between cucurbit[n]uril (CB[n]) and diamondoid amine guest complexes, as shown by DFT‐BLYP‐D3/def2TZVPP calculations. This is illustrated by the “loop‐type” adamantane‐1‐NH2ethanoNH3 guest complexed with CB[7]. The spherical hydrocarbon skeleton provides auspicious space filling (dispersion) within the host cavity (depicted as a Connolly surface), and the two amino groups, separated by −CH2CH2−, each hydrogen bond to different uriedyl sites on the same portal face. More information can be found in the Full Paper by K. Mlinarić‐Majerski, L. Isaacs, R. Glaser, P. Hobza et al. on page 17226 ff.