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 |