Journal of Spectroscopy / 2013 / Article / Tab 11

Research Article

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

Table 11

Calculated quantum chemical parameters of O-Anisic acid (OAA) and Anisic acid (AA) derivatives.

ParametersOAAAA

0.1860.195
0.1340.133
0.0930.097
10.75210.256