Experimentaly and theoreticaly investigation of spectroscopic properties of 2,6-difluorophenylboronic acid and 2,3,6-trifluorophenylboronic acid molecules

In this study, 2,6-Difluorophenylboronic acid and 2,3,6-Trifluorophenylboronic acid molecules, structural, vibrational and electronic transitions were determined by experimental and theoretical methods. Infrared spectra of the molecules in the range of 400-4000 cm-1, Perkin Elmer Spectrum BX FT-IR System spectrometer Raman spectra FRA range of 50 to 4000 cm-1 106 / S spectrometer was recorded. The entry-level geometric structures of the compounds was optimized by using density functional theory B3LYP method and 6-311++G(d, p) basis set. After the calculation of the vibrational frequencies of the most stable structure of each mode reduced mass, force constants, some parameters such as the IR intensity and Raman scattering activities were calculated and compared with experimental data. Experimental studies as well as vibrations of the markings, Scaled Quantum Mechanics (SQM) is calculated by the method of Total Energy Distribution (TED) were compared using the molecules that are similar in the presence and in the literature.