International Scholarly Research Notices / 2012 / Article / Tab 4 / Research Article
Differentiation between 6- and 7-Membered Rings Based on Theoretical Calculation of NMR Parameters Table 4 DFT-calculated and experimental homonuclear
1 H-
1 H NMR spin-spin (scalar) coupling constants
/Hz) for
1 and
2 in the alicyclic ring.
Cmpd, conf. H-2
, H-2
H-2
, H-3 H-2
, H-3 H-3, H-4
H-3, H-4
H-4
, H-4
H-2
, H-4
H-2
, H-4
H-2
, H-4
H-2
, H-4
1 −9.50 7.54 2.82 1.19 2.79 −10.01 −0.13 −0.69 0.16 −0.25 2 −9.34 1.28 2.72 9.46 4.28 −9.14 −0.02 0.27 −0.65 −0.26 3 −9.38 1.95 2.41 9.13 3.15 −5.94 −0.12 0.26 −0.66 −0.16 1 4 −9.37 1.91 2.32 9.78 4.85 −10.48 −0.07 0.17 −0.63 −0.45 5 −8.71 2.12 1.98 4.14 9.31 −5.62 −0.62 −0.26 0.68 −0.62 6 −9.24 1.84 2.32 0.90 3.72 −10.82 0.24 0.01 0.10 2.36 PWA −9.42 5.48 2.70 3.60 3.38 −9.34 −0.12 −0.38 −0.05 −0.17 exp. [12 ] −10.8 5.9b 2.9b 4.9b 7.1b −10.7 no no no no 1 −10.00 3.46 0.85 4.52 1.29 −9.97 1.53 0.04 −0.03 0.44 2 −10.88 7.76 7.08 2.02 2.32 −10.98 −0.44 −0.35 0.23 −0.55 2 3 −10.55 0.93 2.61 7.91 7.46 −11.34 −0.41 0.38 −0.36 −0.48 PWA −10.08 3.62 1.29 4.51 1.60 −10.08 1.34 0.03 −0.03 0.35 exp. [12 ] −12.3 3.8b 2.0b 4.9b 2.4b −12.9 1.4 no no no
Legend: no, not observed; PWA, population-weighted average. a In the case of 2 ; proR and proS , respectively, for 1 . a Assignments assumed with respect to the neighboring value. b Assignments arbitrary and can be interchanged with the neighboring value.