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).

Proton^a	Exp		B3LYP/6-31G**
	OAA	AA	OAA	AA
H10	10.30	13	11	11
H13, H14, H15 (H11)	4.066	7.914	3.932	8.405
H16 (H12)	7.08	7.027	6.831	7.147
H17 (H15, H16, H17)	7.56	3.836	7.570	3.824
H18	7.10	7.027	7.069	6.673
H19	8.13	7.914	3.932	8.217

aThe atoms indicated in the parenthesis belong to AA.