Journal of Spectroscopy / 2013 / Article / Tab 13

Research Article

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Table 13

Experimental and calculated 1H NMR chemical shifts (ppm) of O-Anisic acid (OAA) and Anisic acid (AA).

ProtonaExpB3LYP/6-31G**
OAAAAOAAAA

H1010.30131111
H13, H14, H15 (H11)4.0667.9143.9328.405
H16 (H12)7.087.0276.8317.147
H17 (H15, H16, H17)7.563.8367.5703.824
H187.107.0277.0696.673
H198.137.9143.9328.217

The atoms indicated in the parenthesis belong to AA.