GROUND-STATE VIBRATIONS OF CITRIC-ACID AND THE CITRATE TRIANION - AN AB-INITIO STUDY

Ab initio force fields for the vibrations of citric acid and citrate t rianion in their ground electronic states have been determined at the Hartree-Fock level using the 4-21G basis set. The calculated geometrie s have been compared to the corresponding X-ray structures of citric a cid and magnesium citrate, respectively. The calculated vibrational fr equencies have been used to assign the experimental IR and Raman spect ra of citric acid and sodium citrate. The calculated potential energy distribution, Raman activities and IR intensities have been used as ai ds in the assignment of the vibrational spectra of citric acid and sod ium citrate.