Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations.
The structure of supramolecular complexes formed by a naphthalene-spaced tweezer molecule as host and 1,4-dicyanobenzene (DCNB), 1,2,4,5-tetracyanobenzene (TCNB), and 7,7,8,8-tetracyano-p-quinodimethane (TCNQ) as aromatic, electron-deficient guests is investigated by solid-state NMR and X-ray diffraction measurements. Quantum chemical calculations using linear scaling methods are applied to predict and to assign the 1H NMR chemical shifts of the complexes. By combining experiment and theory, insights into intra- and intermolecular effects influencing the proton chemical shifts of the host-guest system are provided in the solid state.
Schaller
Torsten
T
Universität Duisburg-Essen, Institut für Organische Chemie, D-45117 Essen, Germany. torsten.schaller@uni-due.de
Büchele
Uta P
UP
Klärner
Frank-Gerrit
FG
Bläser
Dieter
D
Boese
Roland
R
Brown
Steven P
SP
Spiess
Hans Wolfgang
HW
Koziol
Felix
F
Kussmann
Jörg
J
Ochsenfeld
Christian
C