Analysis of NMR Shifts of High-Spin Cobalt(II) Pyrazolylborate Complexes

K. Dlugopolska; T. Ruman; M. Danilczuk; D. Pogocki

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Analysis of NMR Shifts of High-Spin Cobalt(II) Pyrazolylborate Complexes

机译：高自旋吡唑基硼酸酯钴（II）配合物的NMR位移分析

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We present a detailed study on the correlation of the nuclear magnetic resonance (NMR) parameters with the results of density functional theory (DFT) calculations performed fbt paramagnetic high-spin cobalt(II) complexes with trispyrazolylborate ligands This work is a first attempt to calculate dipolar and contact shifts in high-spin cobalt(II) pyrazolylborate systems The calculation results show frontier orbitals that may be responsible for the contact shift The contact shift values ate compared with the dipolar shift ones. The latter shift values were both obtained from experimental data and calculated using DFT methods. We attempt to explain the dipolar effect, which may have a great share in NMR chemical shift of paramagnetic compounds.

机译：我们目前对核磁共振（NMR）参数与密度泛函理论（DFT）计算结果的关系进行详细研究，该结果是使用三吡唑基硼酸酯配体的fbt顺磁性高自旋钴（II）配合物进行的。高自旋吡唑基钴酸钴（II）体系中的偶极位移和接触位移计算结果表明，可能是接触位移负责的前沿轨道。与偶极位移相比，接触位移值降低了。后者的位移值均从实验数据中获得，并使用DFT方法进行计算。我们试图解释偶极效应，它可能在顺磁性化合物的NMR化学位移中占有很大份额。

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《Applied Magnetic Resonance》 |2008年第2期|共13页
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K. Dlugopolska; T. Ruman; M. Danilczuk; D. Pogocki;
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中图分类电磁学、电动力学;
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1. Analysis of NMR shifts of high-spin cobalt(II) pyrazolylborate complexes [J] . K. Długopolska, T. Ruman, M. Danilczuk, Applied Magnetic Resonance . 2009,第2期

机译：高自旋吡唑基硼酸钴（II）配合物的NMR位移分析
2. The analysis of hyperfine shifts of mono-ligand high-spin cobalt(ii) pyrazolylborate complexes [J] . D?ugopolska K., Kisa?a J., Danilczuk M., Applied Magnetic Resonance . 2010,第3期

机译：单配体高旋转吡唑基硼酸钴（ii）配合物的超精细位移分析
3. The Analysis of Hyperfine Shifts of Mono-Ligand High-Spin Cobalt(II) Pyrazolylborate Complexes [J] . Karolina Długopolska, Joanna Kisała, Marek Danilczuk, Applied Magnetic Resonance . 2010,第3期

机译：单配体高旋转吡唑基硼酸钴（II）配合物的超精细位移分析
4. Analysis of Chemical Shift, Shift of Principal Absorption Maxima, Edge Width, Percentage of Covalency of Cu(II) Complexes [C] . A. Mishra, S. Mishra, R. Bhatt National Conference on Physics and Chemistry of Materials . 2019

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6. Spin-crossover and high-spin iron(ii) complexes as chemical shift 19F magnetic resonance thermometers [O] . Agnes E. Thorarinsdottir, Alexandra I. Gaudette, T. David Harris 2017

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Analysis of NMR Shifts of High-Spin Cobalt(II) Pyrazolylborate Complexes

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