Inside Back Cover: A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[<em>nem>]uril⋅Guest Binding Interactions (Chem. Eur. J. 48/2016)
The importance of electrostatic and dispersion attractive interactions play a central role in promoting very high binding energies between cucurbit[<em>nem>]uril (CB[<em>nem>]) 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 ef="http://dx.doi.org/10.1002/chem.201601833" rel="references:http://dx.doi.org/10.1002/chem.201601833">page 17226 ff.