Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates
Table 3
Calculated (B3LYP/6-311++G**) as well as experimental chemical shifts (1H and 13C NMR) of alkali metal phenoxyacetates (ppm).
| Atom | LiPA | NaPA | KPA | RbPA | CsPA | Exp. | Calc. | Exp. | Calc. | Exp. | Calc. | Exp. | Exp. |
| H2a | 6.848 | 6.640 | 6.834 | 6.650 | 6.781 | 6.660 | 6.828 | 6.825 | H3a | 7.211 | 7.283 | 7.204 | 7.297 | 7.185 | 7.269 | 7.194 | 7.196 | H4a | 6.835 | 6.889 | 6.818 | 6.923 | 6.760 | 6.880 | 6.786 | 6.787 | H5a | 7.211 | 7.293 | 7.204 | 7.321 | 7.185 | 7.301 | 7.194 | 7.196 | H6a | 6.848 | 7.274 | 6.834 | 7.209 | 6.781 | 7.209 | 6.828 | 6.825 | H8a | 4.210 | 4.029 | 4.110 | 4.237 | 4.010 | 4.121 | 4.080 | 4.060 | H8b | 4.210 | 4.093 | 4.110 | 4.236 | 4.010 | 4.121 | 4.080 | 4.060 | C1 | 158.76 | 166.94 | 159.01 | 166.11 | 159.30 | 166.48 | 159.08 | 159.18 | C2 | 129.06 | 113.06 | 128.93 | 112.4 | 128.88 | 112.26 | 128.96 | 128.92 | C3 | 119.80 | 133.33 | 119.50 | 133.58 | 119.15 | 133.55 | 119.40 | 119.27 | C4 | 114.50 | 122.86 | 114.50 | 123.02 | 114.41 | 122.53 | 114.40 | 114.39 | C5 | 119.80 | 134.07 | 119.50 | 133.6 | 119.15 | 133.39 | 119.40 | 119.27 | C6 | 129.06 | 123.04 | 128.93 | 122.74 | 128.88 | 122.78 | 128.96 | 128.92 | C8 | 67.48 | 68.15 | 67.83 | 67.58 | 68.11 | 67.72 | 67.61 | 67.96 | C9 | 172.75 | 178.09 | 170.85 | 184.5 | 169.25 | 184.05 | 169.62 | 169.53 |
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