VIBRATIONAL FREQUENCIES, CONFORMATIONS AND GEOMETRY OF PROCAINE

The frequencies and intensities of the bands of the infrared and Raman spectra of procaine were recorded and compared with those obtained th eoretically by the AM1 semiempirical method. All the stable conformati ons and optimum parameters were also calculated by AM1. The computed b ond lengths, bond angles and torsional angles were compared with those reported by x-ray diffraction. Some general conclusions are discussed . The charge and electron distributions of the structure were also inv estigated.