Synthesis of 1-fluoro-2-alkylboriranes by the reaction of α-olefins with BF3·THF catalyzed by Cp2TiCl2

A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine-carbon and fluorine-boron bonds

“…All the structures and chemical shifts can be found in the FAIR data repository collection. 127 Despite pushed to its limit, since many molecules in this new testing set are different from the learning set, such as these containing bromine or sulphur, we reach a RMSD of 3.16 ppm for Equation (4) with this new set over a range of 175 ppm, indicating the robustness of our prediction model. This RMSD was calculated using:…”

A computational tool to accurately and quickly predict19F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds

“…The averaged chemical shifts and the populations can be found in the associated FAIR data repository, while the final corresponding RMSDs can be found in Table 12. 140 We note that these results are stable toward increasing the DFT quadrature to the more accurate superfine grid; 1.647 ppm for entry i, a potential source of error noted by Wheeler et al 141 Table 12: RMSD for the various sets of rotamers (ppm) using equation ( 3), with values in parentheses using equation (4) This system is unusual in that selecting the 5 or 10 conformation subsets (iii ) and (iv ) produces a clearly inferior prediction and even selecting the set with populations > 1% (set v ) shows a significantly higher error than the full conformer set. In solution intermolecular hydrogen bonds and other effects can influence populations depending on the concentration of the NMR sample.…”

“…3 Catalysis is one of the uses where the fluorine atom can shine, from helping stereospecificity to obtaining novel and more active catalysts. [3][4][5][6][7] As such it becomes important to have powerful and accurate tools in order to identify and characterize fluorinated compounds. Solution phase NMR spectroscopy has proven to be such a tool, especially with the introduction of standard continuous-flow adaptors for high-field instruments equipped with high-sensitivity multi-nuclear probes, which allows transient intermediates to be detected.…”

A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine-carbon and fluorine-boron bonds

“…The averaged chemical shifts and the populations can be found in the associated FAIR data repository, while the final corresponding RMSDs can be found in Table 10. 132 Table 10: RMSD for the various sets of rotamers (ppm) using equation ( 3), with values in parentheses using equation (4) This system is unusual in that selecting the 5 or 10 conformation subsets (iii ) and (iv ) produces a clearly inferior prediction and even selecting the set with populations > 1% (set v ) shows a significantly higher error than the full conformer set. In solution intermolecular hydrogen bonds and other effects can influence populations depending on the concentration of the NMR sample.…”