The importance of electrostatic and dispersion attractive interactions play a central role in promoting very
hig
h binding energies between cucurbit[
n]uril (CB[
n]) and diamondoid amine guest complexes, as s
hown by DFT-BLYP-D3/def2TZVPP calculations. T
his is illustrated by t
he “loop-type” adamantane-1-NH
2et
hanoNH
3 guest complexed wit
h CB[7]. T
he sp
herical
hydrocarbon skeleton provides auspicious space filling (dispersion) wit
hin t
he
host cavity (depicted as a Connolly surface), and t
he two amino groups, separated by −CH
2CH
2−, eac
h hydrogen bond to different uriedyl sites on t
he same portal face. More information can be found in t
he Full Paper by K. Mlinarić-Ma
jerski, L. Isaacs, R. Glaser, P. Hobza et al. on
href="http://dx.doi.org/10.1002/chem.201601833" rel="references:http://dx.doi.org/10.1002/chem.201601833">page 17226 ff.