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An experimental and theoretical study of the Cp2VO2CO: use of 13CO32− for structure investigation of d1-metallocene complexes

✍ Scribed by Dr Jaromír Vinklárek; Jan Honzíček; Jana Holubová

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
125 KB
Volume
42
Category
Article
ISSN
0749-1581

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✦ Synopsis

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).

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