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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)
Author(s) -
Hostaš Jiří,
Sigwalt David,
Šekutor Marina,
Ajani Haresh,
Dubecký Matúš,
Řezáč Jan,
Zavalij Peter Y.,
Cao Liping,
Wohlschlager Christian,
MlinarićMajerski Kata,
Isaacs Lyle,
Glaser Robert,
Hobza Pavel
Publication year - 2016
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201604747
Subject(s) - diamondoid , adamantane , hydrogen bond , crystallography , chemistry , density functional theory , cover (algebra) , computational chemistry , stereochemistry , molecule , organic chemistry , engineering , mechanical engineering
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‐NH 2 ethanoNH 3 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 −CH 2 CH 2 −, 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.