Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates
Table 2
Calculated (B3LYP/6-311++G**) Mulliken, APT, NPA, MK, and ChelpG atomic charges ( C) for lithium, sodium, and potassium phenoxyacetates.
| Atom | Mulliken | APT | NPA | MK | ChelpG | LiPA | NaPA | KPA | LiPA | NaPA | KPA | LiPA | NaPA | KPA | LiPA | NaPA | LiPA | NaPA |
| C1 | −0.20 | −0.19 | −0.28 | 0.67 | 0.68 | 0.69 | 0.32 | 0.33 | 0.33 | 0.51 | 0.55 | 0.43 | 0.47 | C2 | 0.34 | 0.32 | 0.42 | −0.19 | −0.20 | −0.20 | −0.29 | −0.30 | −0.30 | −0.31 | −0.33 | −0.27 | −0.29 | H2a | 0.16 | 0.16 | 0.16 | 0.06 | 0.06 | 0.06 | 0.21 | 0.21 | 0.21 | 0.12 | 0.13 | 0.11 | 0.12 | C3 | −0.25 | −0.27 | −0.27 | 0.06 | 0.06 | 0.07 | −0.18 | −0.19 | −0.19 | −0.08 | −0.07 | −0.04 | −0.02 | H3a | 0.17 | 0.17 | 0.17 | 0.03 | 0.03 | 0.02 | 0.20 | 0.20 | 0.20 | 0.12 | 0.12 | 0.09 | 0.08 | C4 | −0.31 | −0.31 | −0.26 | −0.15 | −0.16 | −0.16 | −0.24 | −0.24 | −0.24 | −0.23 | −0.24 | −0.15 | −0.20 | H4a | 0.14 | 0.14 | 0.14 | 0.03 | 0.03 | 0.03 | 0.20 | 0.20 | 0.20 | 0.13 | 0.13 | 0.09 | 0.10 | C5 | −0.11 | −0.10 | −0.17 | 0.06 | 0.07 | 0.07 | −0.19 | −0.19 | −0.19 | −0.04 | −0.03 | −0.06 | −0.03 | H5a | 0.16 | 0.16 | 0.16 | 0.03 | 0.03 | 0.02 | 0.20 | 0.20 | 0.20 | 0.11 | 0.11 | 0.09 | 0.08 | C6 | −0.20 | −0.19 | −0.17 | −0.17 | −0.18 | −0.18 | −0.24 | −0.24 | −0.24 | −0.33 | −0.36 | −0.23 | −0.28 | H6a | 0.19 | 0.19 | 0.19 | 0.06 | 0.06 | 0.06 | 0.22 | 0.22 | 0.22 | 0.17 | 0.17 | 0.13 | 0.14 | O7 | −0.07 | −0.07 | −0.07 | −0.93 | −0.95 | −0.96 | −0.53 | −0.53 | −0.53 | −0.51 | −0.46 | −0.49 | −0.49 | C8 | 0.35 | 0.44 | −0.90 | 0.45 | 0.47 | 0.46 | −0.12 | −0.12 | −0.13 | 0.38 | 0.19 | 0.40 | 0.34 | H8a | 0.19 | 0.19 | 0.18 | −0.03 | −0.04 | −0.04 | 0.20 | 0.19 | 0.19 | 0.02 | 0.03 | −0.03 | −0.02 | H8b | 0.19 | 0.19 | 0.18 | −0.03 | −0.04 | −0.04 | 0.20 | 0.19 | 0.19 | 0.02 | 0.03 | −0.03 | −0.02 | C9 | −0.30 | −0.32 | −0.37 | 1.23 | 1.21 | 1.25 | 0.76 | 0.76 | 0.77 | 0.77 | 0.78 | 0.71 | 0.77 | O10 | −0.30 | −0.43 | −0.48 | −0.95 | −0.95 | −0.99 | −0.78 | −0.78 | −0.79 | −0.70 | −0.77 | −0.77 | −0.78 | O11 | −0.32 | −0.45 | −0.49 | −1.03 | −1.03 | −1.07 | −0.83 | −0.83 | −0.83 | −0.98 | −0.84 | −0.83 | −0.84 | M | 0.17 | 0.38 | 1.09 | 0.82 | 0.85 | 0.93 | 0.89 | 0.92 | 0.94 | 0.90 | 0.87 | 0.84 | 0.86 | Ring | −0.73 | −0.74 | −0.73 | 0.28 | 0.27 | 0.29 | −0.82 | −0.83 | −0.83 | −0.48 | −0.48 | −0.32 | −0.35 | COO | −0.92 | −1.20 | −1.34 | −0.75 | −0.77 | −0.81 | −0.85 | −0.85 | −0.85 | −0.91 | −0.83 | −0.89 | −0.85 |
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