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. 2023 Jun 27;21(29):5939–5943. doi: 10.1039/d3ob00811h

Experimental (in CDCl3) and averaged calculated J couplings of 3a (non-H-bonded; conf23b) at DSD-PBEP86/pcSseg-3 level of theory.

Coupling type Experimental [Hz] Calculated [Hz]
1 J CF 253 264
2 J CF 25 28
4 J CF 3.8 1.9/−1.1
1 J CH 192 217
2 J HF 54 61