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Dr. Kirill Nikitin, Dr. Helge Müller-Bunz and Dr. Jimmy Muldoon Evaluation of Weak Interactions in [2]Pseudorotaxanes ChemPhysChem 15

Article first published online: 2 DEC 2013 | DOI: 10.1002/cphc.201300871

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Welcome as a flat-pack: Why are sterically hindered viologens relatively poor guests? Density functional theory calculations show that the energy cost of flattening, 55 kJ mol−1, required for the formation of [2]pseudoroatxanes with p-phenylene crown ether is too high. The thermodynamic parameters of elusive sterically hindered [2]pseudorotaxanes are obtained by using quantitative nuclear Overhauser effect correlations in solution.

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