Table 1 Comparison of the DFT-calculated 13C-1H and 13C-13C J coupling constants for D- and L-alanine from this work and the prior publication
From: DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants
J coupling constant (Hz) | |||||
|---|---|---|---|---|---|
nuc 1 | nuc 2 | D-Ala (this contribution) | L-Ala (this contribution) | D-Ala (pub.) | L-Ala (pub.) |
Cβ | Cα | 36.528 | 36.528 | 127.25 | 111.56 |
Cβ | HCOO | −0.544 | −0.544 | −0.45 | −0.44 |
Cβ | HNH2,1 | 4.843 | 4.843 | 11.3 | 3.25 |
Cβ | HNH2,2 | −0.89 | −0.89 | 1.39 | −0.62 |
Cβ | CCOO | −2.463 | −2.463 | −9.22 | −9.94 |
Cβ | Hβ,1 | 147.32 | 147.32 | 172.88 | 175.73 |
Cβ | Hβ,2 | 153.319 | 153.319 | 178.4 | 177.06 |
Cβ | Hβ,3 | 148.723 | 148.723 | 180.78 | 175.44 |
Cβ | Hα | −3.769 | −3.769 | −8.51 | −5.86 |
Cα | HCOO | 9.727 | 9.727 | 7.23 | 8.21 |
Cα | HNH2,1 | −2.759 | −2.759 | −5.26 | −3.85 |
Cα | HNH2,2 | −5.341 | −5.341 | −5.96 | −5.42 |
Cα | CCOO | 68.1 | 68.1 | 166.61 | 179.38 |
Cα | Hβ,1 | −5.174 | −5.174 | −6.83 | −6.3 |
Cα | Hβ,2 | −4.876 | −4.876 | −3.6 | −6.31 |
Cα | Hβ,3 | −2.221 | −2.221 | −6.62 | −3.61 |
Cα | Hα | 168.462 | 168.463 | 169.27 | 175.18 |
CCOO | Hβ,1 | 3.029 | 3.029 | 2.3 | 2.26 |
CCOO | Hβ,2 | 10.969 | 10.969 | 0.59 | 9.85 |
CCOO | Hβ,3 | 1.663 | 1.663 | 9.89 | 0.9 |
CCOO | Hα | −8.466 | −8.466 | −6.96 | −8.84 |
HCOO | HNH2,1 | 1.471 | 1.471 | −0.08 | 0 |
HCOO | HNH2,2 | −0.076 | −0.076 | −0.21 | −0.1 |
HCOO | CCOO | −7.813 | −7.813 | −7.61 | −7.56 |
HCOO | Hβ,1 | 0.07 | 0.07 | 0.14 | 0.05 |
HCOO | Hβ,2 | −0.072 | −0.072 | −0.02 | −0.06 |
HCOO | Hβ,3 | 0.037 | 0.037 | −0.15 | −0.09 |
HCOO | Hα | 0.682 | 0.682 | −0.31 | 0.54 |
HNH2,1 | HNH2,2 | −11.495 | −11.495 | −11.71 | −9.69 |
HNH2,1 | CCOO | 12.414 | 12.414 | 1.12 | 11.27 |
HNH2,1 | Hβ,1 | −0.409 | −0.409 | −0.2 | −0.34 |
HNH2,1 | Hβ,2 | −0.535 | −0.535 | 3.67 | −0.35 |
HNH2,1 | Hβ,3 | −0.65 | −0.65 | 0.02 | −0.45 |
HNH2,1 | Hα | −0.246 | −0.246 | 2.43 | 0.08 |
HNH2,2 | CCOO | 6.031 | 6.031 | 1.56 | 3.9 |
HNH2,2 | Hβ,1 | −0.206 | −0.206 | −0.04 | −0.16 |
HNH2,2 | Hβ,2 | −0.229 | −0.229 | −0.4 | −0.25 |
HNH2,2 | Hβ,3 | −0.621 | −0.621 | −0.27 | −0.67 |
HNH2,2 | Hα | 13.721 | 13.721 | 15.63 | 13.42 |
Hβ,1 | Hβ,2 | −13.407 | −13.408 | −13.9 | −13.23 |
Hβ,1 | Hβ,3 | −13.621 | −13.621 | −13.69 | −13.42 |
Hβ,1 | Hα | 14.749 | 14.749 | 13.68 | 13.11 |
Hβ,2 | Hβ,3 | −15.054 | −15.054 | −13.56 | −14.38 |
Hβ,2 | Hα | 6.232 | 6.232 | 3.24 | 5.41 |
Hβ,3 | Hα | 2.156 | 2.156 | 5.4 | 2.22 |
