An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations

In this work, the Fourier transform Raman and Fourier transform infrared spectra of pentafluorophenylboronic acid (= pfpba) were recorded in the solid phase. The structural and spectroscopic analysis of the pentafluorophenylboronic acid were made by using ab initio and density functional harmonic and anharmonic calculations. Geometric parameters, Infrared and Raman spectra were compared with single crystal X-ray diffraction data of the molecule. Previous proposed structure for the pfpba derived from the infrared spectra are consistent with the X-ray diffraction data and theoretical calculations.