2021
DOI: 10.33774/chemrxiv-2021-zmp0l
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Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

Abstract: Nuclear Magnetic Resonance (NMR) is one of the primary techniques used to elucidate the chemical structure, bonding, stereochemistry, and conformation of organic compounds. The distinct chemical shifts in an NMR spectrum depend upon each atom's local chemical environment and are influenced by both through-bond and through-space interactions with other atoms and functional groups.The in-silico prediction of NMR chemical shifts using quantum mechanical (QM) calculations is now commonplace in aiding organic struc… Show more

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“…[ 29 ] To further confirm the deduction, theoretical calculation of 13 C NMR shifts combined with DP4+ statistical analysis of plausible two structures 10a (20 R ) and 10b (20 S ) were performed. [ 30 ] As a result, the predicted spectroscopic data for 10a were in good…”
Section: Resultsmentioning
confidence: 88%
“…[ 29 ] To further confirm the deduction, theoretical calculation of 13 C NMR shifts combined with DP4+ statistical analysis of plausible two structures 10a (20 R ) and 10b (20 S ) were performed. [ 30 ] As a result, the predicted spectroscopic data for 10a were in good…”
Section: Resultsmentioning
confidence: 88%