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The Analysis of Hyperfine Shifts of Mono-Ligand High-Spin Cobalt(II) Pyrazolylborate Complexes |
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| Authors: | Karolina D?ugopolska Joanna Kisa?a Marek Danilczuk Dariusz Pogocki Tomasz Ruman |
| Institution: | 1. Department of Chemistry, Rzeszów University of Technology, 6 Powstańców Warszawy Ave., 35-959, Rzeszow, Poland 2. Faculty of Biology and Agriculture, University of Rzeszów, ?wiklińskiej 2, 35-601, Rzeszow, Poland 3. Department of Chemistry and Biochemistry, University of Detroit Mercy, 4001 W. McNichols Road, Detroit, MI, 48221-3038, USA 4. Institute of Nuclear Chemistry and Technology, Dorodna 16, 03-195, Warsaw, Poland |
| Abstract: | In this paper, we present the detailed study on the correlation of the nuclear magnetic resonance (NMR) parameters with the results of density functional theory calculations performed for paramagnetic high-spin cobalt(II) complexes with trispyrazolylborate ligands. This work focuses on estimation of dipolar and contact shifts in mono-ligand high-spin cobalt(II) pyrazolylborate systems along with discussion on 1H NMR properties of the mentioned tetra-, penta- and hexacoordinate complexes. The calculation results show frontier molecular orbitals that may be responsible for contact shift. The calculated contact shift values are compared with the dipolar shift and hyperfine ones. |
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