An experimental and theoretical study of the Cp 2 VO 2 CO: use of  13 CO 3  2−  for structure investigation of d 1 ‐metallocene complexes | Zendy

Vinklárek Jaromír | Zendy; Honzíček Jan | Zendy; Holubová Jana | Zendy

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An experimental and theoretical study of the Cp 2 VO 2 CO: use of 13 CO 3 2− for structure investigation of d 1 ‐metallocene complexes

Author(s) -

Vinklárek Jaromír,

Honzíček Jan,

Holubová Jana

Publication year - 2004

Publication title -

magnetic resonance in chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.483

H-Index - 72

eISSN - 1097-458X

pISSN - 0749-1581

DOI - 10.1002/mrc.1435

Subject(s) - chemistry , electron paramagnetic resonance , carbonate , density functional theory , paramagnetism , hyperfine structure , chelation , analytical chemistry (journal) , crystallography , nuclear chemistry , stereochemistry , inorganic chemistry , nuclear magnetic resonance , computational chemistry , atomic physics , organic chemistry , physics , quantum mechanics

EPR study has shown that the anticancer agent vanadocene dichloride (Cp 2 VCl 2 ) interacts with carbonate contained in physiological solutions. Chelate complex Cp 2 VO 2 CO (|A iso ( 51 V)| = 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 ( 13 C)| = 24.1 MHz) was evidenced at measurements using 13 C 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). Copyright © 2004 John Wiley & Sons, Ltd.

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