The following is an abstract for the selected article. A PDF download of the full text of this article is available here. Members may download full texts at no charge. Non-members may be charged a small fee for certain articles.
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.