title: Orientational preferences of aromatic guests in dimeric capsules of tetraurea calix[4]arenes--MD and NMR studies.
abstract: Molecular dynamics (MD) simulations have been performed for complexes of a dimeric capsule of a tetraurea calixarene with a series of twelve aromatic guests. A distinct orientational preference and a restriction of the internal mobility was found which depend on the size and electronic properties of the guests. The results are in agreement with the CIS values obtained from (1)H NMR spectroscopic measurements and with complexation selectivities obtained by competition experiments.
authors.affiliation: Fachbereich Biochemie/Biotechnologie, Martin-Luther-Universität Halle-Wittenberg, Germany.
authors.forename: Frank
authors.initials: F
authors.lastname: Broda
authors.forename: Myroslav O
authors.initials: MO
authors.lastname: Vysotsky
authors.forename: Volker
authors.initials: V
authors.lastname: Böhmer
authors.forename: Iris
authors.initials: I
authors.lastname: Thondorf
mesh_terms: D001555:Benzene Derivatives / Q000737:chemistry; D001667:Binding, Competitive; D047250:Calixarenes / Q000737:chemistry*; D007700:Kinetics; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D010636:Phenols / Q000737:chemistry*; D011719:Pyrazines / Q000737:chemistry; D011725:Pyridines / Q000737:chemistry; D013379:Substrate Specificity; D013816:Thermodynamics; D014508:Urea / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D001555:Benzene Derivatives; D010636:Phenols; D011719:Pyrazines; D011725:Pyridines; C121325:calix(4)arene; D047250:Calixarenes; D014508:Urea