title: Solution structure of the palladium(II) complex of 1,4,7,10-tetrathiacyclododec-2-ene-2,3-dicarbonitrile.
abstract: The solution structure of the Pd(II) complex of mn-12-S4 was studied in detail by NMR spectroscopy. The stoichiometry of the complex was determined by 1H NMR titration experiments. 3J(H,H) coupling constants were extracted from the 2D J-resolved NMR spectrum of the complex providing information concerning the S-C-C-S torsional angles. Further conclusions about the conformation of [Pd(mn-12-S4)](BF4)2 were drawn from experimental NOEs. The results of the NMR study were corroborated by molecular modelling.
authors.affiliation: Chemisches Institut der Universität Potsdam, P.O. Box 69 15 53, D-14415 Potsdam, Germany.
authors.forename: Anja
authors.initials: A
authors.lastname: Holzberger
authors.forename: Erich
authors.initials: E
authors.lastname: Kleinpeter
mesh_terms: D000465:Algorithms; D002247:Carbon Isotopes; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009038:Motion; D009570:Nitriles / Q000032:analysis / Q000737:chemistry*; D010165:Palladium / Q000032:analysis / Q000737:chemistry*; D011522:Protons; D012996:Solutions; D013457:Sulfur Compounds / Q000032:analysis / Q000737:chemistry*
chemical_list: D002247:Carbon Isotopes; D009570:Nitriles; D011522:Protons; D012996:Solutions; D013457:Sulfur Compounds; D010165:Palladium