Intramolecular Spin State Locking in Iron(II) 2,6-Di(pyrazol-3-yl)pyridine Complexes by Phenyl Groups: An Experimental Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. Spin State from Magnetometry
2.2. Spin State from NMR
2.3. Spin State and Molecular Geometry from X-Ray Diffraction
2.4. Molecular Geometry from NMR
2.5. Distortion of Molecular Geometry from Symmetry Measures
2.6. Distortion of Molecular Geometry by Secondary Interactions
2.7. Rotation of Phenyl Groups
2.8. Stacking Interactions
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Fe(L1)2OTf2 | Zn(L1)2(ClO4)2 | Fe(L2)2OTf2 | Fe(L2)2(BF4)2 | |
---|---|---|---|---|
M-N (1), Å | 2.132 (3) | 2.116 (2) | 2.130 (5) | 2.145 (4) |
M-N (1A), Å | 2.140 (4) | 2.115 (2) | 2.131 (5) | 2.144 (4) |
M-N (2), Å | 2.213 (4) | 2.171 (2) | 2.263 (5) | 2.207 (5) |
M-N (2A), Å | 2.234 (3) | 2.171 (2) | 2.220 (5) | 2.229 (5) |
M-N (4), Å | 2.231 (4) | 2.172 (2) | 2.206 (5) | 2.223 (4) |
M-N (4A), Å | 2.171 (4) | 2.189 (2) | 2.235 (5) | 2.230 (5) |
θ° | 67.5 | 69.4 | 66.7 | 69.8 |
ϕ° | 176.1 | 178.9 | 177.4 | 175.5 |
S(Oh) | 6.12 | 5.30 | 6.02 | 6.33 |
S(itp) | 10.49 | 11.08 | 10.98 | 10.52 |
S(ebcT) | 9.015 | 9.011 | 9.402 | 8.849 |
γ° | 50.1/42.7 | 56.3/57.0 | 47.8/60.3 | 49.9/59.4 |
46.2/60.5 | 66.4/58.9 | 50.3/55.7 | 53.1/63.4 | |
β° | 10.7/10.6 | 7.7/6.9 | 9.0/8.0 | 4.4/13.1 |
15.5/16.2 | 9.0/5.9 | 10.9/7.8 | 7.3/16.1 |
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Nelyubina, Y.; Polezhaev, A.; Pavlov, A.; Aleshin, D.; Savkina, S.; Efimov, N.; Aliev, T.; Novikov, V. Intramolecular Spin State Locking in Iron(II) 2,6-Di(pyrazol-3-yl)pyridine Complexes by Phenyl Groups: An Experimental Study. Magnetochemistry 2018, 4, 46. https://doi.org/10.3390/magnetochemistry4040046
Nelyubina Y, Polezhaev A, Pavlov A, Aleshin D, Savkina S, Efimov N, Aliev T, Novikov V. Intramolecular Spin State Locking in Iron(II) 2,6-Di(pyrazol-3-yl)pyridine Complexes by Phenyl Groups: An Experimental Study. Magnetochemistry. 2018; 4(4):46. https://doi.org/10.3390/magnetochemistry4040046
Chicago/Turabian StyleNelyubina, Yulia, Alexander Polezhaev, Alexander Pavlov, Dmitrii Aleshin, Svetlana Savkina, Nikolay Efimov, Teimur Aliev, and Valentin Novikov. 2018. "Intramolecular Spin State Locking in Iron(II) 2,6-Di(pyrazol-3-yl)pyridine Complexes by Phenyl Groups: An Experimental Study" Magnetochemistry 4, no. 4: 46. https://doi.org/10.3390/magnetochemistry4040046