Title
The electronic structure of **N,N**-bis(3,5-di-**tert**-butylsalicylidene)-1,2-cyclohexane-diamino cobalt(II)The electronic structure of **N,N**-bis(3,5-di-**tert**-butylsalicylidene)-1,2-cyclohexane-diamino cobalt(II)
Author
Faculty/Department
Faculty of Sciences. Physics
Faculty of Pharmaceutical, Biomedical and Veterinary Sciences . Biomedical Sciences
Research group
Biophysics and Biomedical Physics
Laboratory of adsorption and catalysis
Publication type
article
Publication
Amsterdam,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
464(2008):1/3, p. 31-37
ISSN
0009-2614
ISI
000259727400006
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
A combined electron paramagnetic resonance (EPR) and density functional theory (DFT) investigation of the N,N-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-diamino cobalt(II) complex was undertaken. This complex displays remarkable selectivity for the hydrolytic kinetic resolution of epoxides after activation with a suitable acid. The EPR data show that the complex possesses a |yz,2A2 ground state. The nitrogen and proton hyperfine, and nitrogen nuclear-quadrupole values, obtained from HYSCORE experiments, could be interpreted using complementary DFT results. Addition of acetic acid to the cobalt(II) complex under a N2 atmosphere, resulted in the formation of new high-spin and low-spin Co(II) species, the latter possessing a |z2,2A1 ground state.
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