Research Article
Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations
Table 12
Calculated 13C NMR chemical shifts (ppm) of O-Anisic acid (OAA) and Anisic acid (AA).
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Carbona | Exp | B3LYP/6-31G** | | | OAA | AA | OAA | AA |
| | C1 | 117.82 | 123.15 | 104.47 | 126.20 | | C2 | 158.48 | 131.46 | 146.96 | 139.36 | | C3 | 112.04 | 113.84 | 96.81 | 122.72 | | C4 | 135.17 | 162.97 | 119.26 | 171.25 | | C5 | 121.91 | 113.84 | 104.47 | 110.47 | | C6 | 133.47 | 131.46 | 120.19 | 137.51 | | C7 | 166.34 | 167.14 | 146.09 | 171.74 | | C12 (C14) | 56.74 | 55.44 | 43.22 | 55.49 |
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The atoms indicated in the parenthesis belong to AA.
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