Theoretical Calculation of the Geometry and Vibrational Frequencies of Triphenylmethane

Abstract

Raman spectra of polycrystalline triphenylmethane (TPM) are recorded at room temperature in the range 4000–400 cm–1. The optimum structure and vibrational (Raman and IR) spectra of TPM are calculated using the B3LYP/6-311G(d,p) approximation. Theoretical modes and bands corresponding to them in the experimental Raman spectrum are assigned to stretching and bending vibrations of certain bonds in the TPM molecule based on visualization of the vibrations. Most bands, in particular, the strongest ones in the Raman spectra of TFM, are due to vibrations in monosubstituted benzene rings. Some of the theoretical modes and the corresponding experimental bands are assigned to benzene modes in Wilson notation.