Supporting Information
| Supporting Information File 1: Tables of calculated absolute isotropic chemical shifts, isomer ratios, unscaled chemical shifts, linear regressions, scaled chemical shifts and deviations, and coordinates of DFT optimized structures used for NMR calculations. | ||
| Format: PDF | Size: 52.2 MB | Download |
| Supporting Information File 2: Tables S1–S17 in editable format. | ||
| Format: XLSX | Size: 92.7 KB | Download |
Cite the Following Article
Improving the accuracy of 31P NMR chemical shift calculations by use of scaling methods
William H. Hersh and Tsz-Yeung Chan
Beilstein J. Org. Chem. 2023, 19, 36–56.
https://doi.org/10.3762/bjoc.19.4
How to Cite
Hersh, W. H.; Chan, T.-Y. Beilstein J. Org. Chem. 2023, 19, 36–56. doi:10.3762/bjoc.19.4
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- Marcos Anghinoni, J.; Irum; Ur Rashid, H.; João Lenardão, E.; Santos Silva, M. 31P Nuclear Magnetic Resonance Spectroscopy for Monitoring Organic Reactions and Organic Compounds. Chemical record (New York, N.Y.) 2024, 24, e202400132. doi:10.1002/tcr.202400132
- Rusakov, Y. Y.; Nikurashina, Y. A.; Rusakova, I. L. On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of 31P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure. The Journal of chemical physics 2024, 160. doi:10.1063/5.0193227
- Keglevich, G. Organophosphorus chemistry: from model to application. Beilstein journal of organic chemistry 2023, 19, 89–90. doi:10.3762/bjoc.19.8
