Journal of Spectroscopy / 2013 / Article / Tab 12

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).

CarbonaExpB3LYP/6-31G**
OAAAAOAAAA

C1117.82123.15104.47126.20
C2158.48131.46146.96139.36
C3112.04113.8496.81122.72
C4135.17162.97119.26171.25
C5121.91113.84104.47110.47
C6133.47131.46120.19137.51
C7166.34167.14146.09171.74
C12 (C14)56.7455.4443.2255.49

The atoms indicated in the parenthesis belong to AA.