Abstract:We report the evaluation of density-functional-theory (DFT) based procedures for predicting 19F NMR chemical shifts at modest computational cost for a range of molecules with fluorine bonds, to be used as a tool for assisting the characterisation of reaction intermediates and products and as an aid to identifying mechanistic pathways. The results for a balanced learning set of molecules were then checked using two further testing sets, resulting in the recommendation of the ωB97XD/aug-cc-pvdz DFT method and ba… Show more
“…The list of solvents that were used as well as their calculated reference shielding constant can be found in the data repository collections. 55 The list of the molecules we selected, their solvent, as well as their experimental chemical shifts can be found in Table 1:…”
Section: Resultsmentioning
confidence: 99%
“…All the computational input and output files and experimental NMR primary datasets can be found as a FAIR data repository collection 55 and in associated sub-collections.…”
Section: Computational and Experimental Detailsmentioning
We report the evaluation of density-functional-theory (DFT) based procedures for predicting 19F NMR chemical shifts at modest computational cost for a range of molecules with fluorine bonds, to be used...
“…The list of solvents that were used as well as their calculated reference shielding constant can be found in the data repository collections. 55 The list of the molecules we selected, their solvent, as well as their experimental chemical shifts can be found in Table 1:…”
Section: Resultsmentioning
confidence: 99%
“…All the computational input and output files and experimental NMR primary datasets can be found as a FAIR data repository collection 55 and in associated sub-collections.…”
Section: Computational and Experimental Detailsmentioning
We report the evaluation of density-functional-theory (DFT) based procedures for predicting 19F NMR chemical shifts at modest computational cost for a range of molecules with fluorine bonds, to be used...
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