Publication detail

An experiment and theoretical study of the Cp2VO2CO: use (CO32-)-C-13 for structure investigation of d(1)-metallocene complexes

Authors: Vinklárek Jaromír | Honzíček Jan | Holubová Jana

Year: 2004

Type of publication: článek v odborném periodiku

Name of source: Magnetic Resonance in Chemistry

Publisher name: John Wiley & Sons Ltd.

Place: Chichester

Page from-to: 870-874

Titles:

Language	Name	Abstract	Keywords
cze	Experimentální a teoretické studium Cp2VO2CO: použití (CO32-)-C-13 zkoumání struktury d(1)-metalocenových komplexů	Experimentální a teoretické studium Cp2VO2CO: použití (CO32-)-C-13 zkoumání struktury d(1)-metalocenových komplexů	EPR spectroscopy; super-hyperfine coupling; DFT calculations; vanadocene dichloride; antitumor agents
eng	An experiment and theoretical study of the Cp2VO2CO: use (CO32-)-C-13 for structure investigation of d(1)-metallocene complexes	EPR study has shown that the anticancer agent vanadocene dichloride (Cp2VCl2) interacts with carbonate contained in physiological solutions. Chelate complex Cp2VO2CO (\A(iso)(V-51)\ = 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 superhyperfine coupling (\a(iso)(C-13)\ = 24.1 MHz) was evidenced at measurements using C-13 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).	EPR spectroscopy; super-hyperfine coupling; DFT calculations; vanadocene dichloride; antitumor agents

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