Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments
Abstract
:1. Introduction
2. Results
2.1. Development of the Proton Chemical Shift (1H CS) Surface
2.2. Validation of the Dimer Model
2.3. Dimerization Energy Considerations
3. Discussion
4. Materials and Methods
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Crystal | Site | v (in Å) | d (in Å) | δ (in ppm) | σ/δ’ Periodic (in ppm) | σ/δ’ Cluster (in ppm) | σ/δ’ Fit (in ppm) |
---|---|---|---|---|---|---|---|
Dithianon–pyrimethanil | H25 | 2.5238 | 0.5056 | 4.0 | 26.9417/3.9 | 27.2285/4.6 | 26.5599/5.3 |
H2 | 2.6975 | 0.9521 | 6.2 | 24.4601/6.4 | 24.8389/7.0 | 25.6178/6.2 | |
The isocyanide | H10′ | 2.6009 | 0.1846 | 4.8 | 26.2797/4.6 | 26.7231/5.1 | 26.7550/5.1 |
H11′ | 2.7557 | 0.2720 | 5.8 | 25.0655/5.8 | 25.6729/6.2 | 26.4137/5.4 |
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Czernek, J.; Brus, J. Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments. Int. J. Mol. Sci. 2020, 21, 7908. https://doi.org/10.3390/ijms21217908
Czernek J, Brus J. Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments. International Journal of Molecular Sciences. 2020; 21(21):7908. https://doi.org/10.3390/ijms21217908
Chicago/Turabian StyleCzernek, Jiří, and Jiří Brus. 2020. "Parametrizing the Spatial Dependence of 1H NMR Chemical Shifts in π-Stacked Molecular Fragments" International Journal of Molecular Sciences 21, no. 21: 7908. https://doi.org/10.3390/ijms21217908