title: A study of a moleculartweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments.
abstract: 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.
authors.affiliation: Institut für Physikalische und Theoretische Chemie, Auf der Morgenstelle 8, Universität Tübingen, D-72076 Tübingen, Germany. christian.ochsenfeld@uni-tuebingen.de
authors.forename: Christian
authors.initials: C
authors.lastname: Ochsenfeld
authors.forename: Felix
authors.initials: F
authors.lastname: Koziol
authors.forename: Steven P
authors.initials: SP
authors.lastname: Brown
authors.forename: Torsten
authors.initials: T
authors.lastname: Schaller
authors.forename: Uta P
authors.initials: UP
authors.lastname: Seelbach
authors.forename: Frank-Gerrit
authors.initials: FG
authors.lastname: Klärner
mesh_terms: D002247:Carbon Isotopes; D003198:Computer Simulation; D003486:Cyanides / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D036103:Nanotechnology; D009281:Naphthalenes / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D015203:Reproducibility of Results; D012399:Rotation; D012680:Sensitivity and Specificity; D013696:Temperature
chemical_list: D002247:Carbon Isotopes; D003486:Cyanides; D009281:Naphthalenes; D011522:Protons; C031721:naphthalene; C062319:1,4-dicyanobenzene