title: An experimental and theoretical study of the Cp2VO2CO: use of 13CO3(2-) for structure investigation of d1-metallocene complexes.
abstract: EPR study has shown that the anticancer agent vanadocene dichloride (Cp2VCl2) interacts with carbonate contained in physiological solutions. Chelate complex Cp2VO2CO (|A(iso)(51V)| = 175.1 MHz, g(iso) = 1.9861) is the only paramagnetic species formed in the range about the physiological pH (5.5-11.0). The super-hyperfine coupling (|a(iso)(13C)| = 24.1 MHz) was evidenced at measurements using 13C labelled carbonate. The structure of carbonate complex was validated by comparison of observed and theoretical calculated HFC tensors (at the density functional level of theory).
authors.affiliation: The Department of General and Inorganic Chemistry, University of Pardubice, nám. Cs. legií 565, 532 10 Pardubice, Czech Republic. jaromir.vinklarek@upce.cz
authors.forename: Jaromír
authors.initials: J
authors.lastname: Vinklárek
authors.forename: Jan
authors.initials: J
authors.lastname: Honzícek
authors.forename: Jana
authors.initials: J
authors.lastname: Holubová
mesh_terms: D002247:Carbon Isotopes; D002254:Carbonates / Q000737:chemistry*; D004578:Electron Spin Resonance Spectroscopy / Q000379:methods; D006863:Hydrogen-Ion Concentration; D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D017968:Vanadium Compounds / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D002247:Carbon Isotopes; D002254:Carbonates; D009942:Organometallic Compounds; D017968:Vanadium Compounds; C013108:metallocene; C030754:vanadocene dichloride