SPECTROSCOPY OF P-METHOXYBENZOIC ACID - AN AM1 AND AB-INITIO STUDY

The vibrational spectra of p-methoxybenzoic acid (anisic acid) were ca lculated and compared with the experimental spectra. All measured band s in the IR and Raman spectra were interpreted in terms of calculated vibrations from the AM1 and 4-21G methods, end their frequencies were correlated. Several scale coefficients were used to improve the theor etical spectra. The optimum geometric parameters were also computed wi th the AM1 semiempirical method and with the 4-21G ab initio procedur e.