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A Study of a Molecular Tweezer Host–Guest System by a Combination of Quantum-Chemical Calculations and Solid-State NMR Experiments

✍ Scribed by Christian Ochsenfeld; Felix Koziol; Steven P. Brown; Torsten Schaller; Uta P. Seelbach; Frank-Gerrit Klärner

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
428 KB
Volume
22
Category
Article
ISSN
0926-2040

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✦ Synopsis

A study of a host-guest system consisting of a naphthalene-spaced tweezer with a 1,4 dicyanobenzene guest molecule is presented. The complex is investigated using a combination of quantum-chemical calculations and solid-state NMR experiments. The advantages of such an approach are illustrated. The focus is on the calculation of (1) 1H NMR and (2) 13C NMR chemical shifts for model fragments of the solid-state structure, (3) the analysis of host-guest interactions important for molecular recognition, and (4) the investigation of the process of a guest molecule rotation. For modeling the solid-state structure, up to three host-guest units are considered and the convergence with respect to the size of the solid-state fragment is investigated.

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