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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.