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Spectroscopy of p-Methoxybenzoic Acid: An AM1 and ab Initio Study

Volume 48, Number 1 (Jan. 1994) Page 27-36

Palafox, M. Alcolea; Gil, M.; Núñez, J.L.


The vibrational spectra of p-methoxybenzoic acid (anisic acid) were calculated and compared with the experimental spectra. All measured bands in the IR and Raman spectra were interpreted in terms of calculated vibrations from the AM1 and 4-21G* methods, and their frequencies were correlated. Several scale coefficients were used to improve the theoretical spectra. The optimum geometric parameters were also computed with the AM1 semiempirical method and with the 4-21G* ab initio procedure.