The experimental and theoretical vibrational spectra of 2-fluorophenylboronic acid (2fpba) were studied. The Fourier transform Raman and Fourier transform infrared spectra of the 2fpba molecule were recorded in the solid phase. The structural and spectroscopic analysis of the molecule was carried out by using Hartree-Fock and density functional harmonic calculations. For the title molecule, only one form was found to be the most stable structure, by using B3LYP level with the 6-31++G(d,p) basis set. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution (TED). The 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts of the 2fpba molecule were calculated using the Gauge-Invariant-atomic orbital (GIAO) method in DMSO solution using IEF-PCM model and compared with the experimental data. Finally, geometric parameters, vibrational wavenumbers and chemical shifts were compared with available experimental data of the molecule.
In this study, the experimental and theoretical results on the molecular structures of some flavonoid derivatives (Baicalein and Naringenin) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded together for the first time between 4000-400 cm −1 and 3500-5 cm −1 regions, respectively. The molecular geometry and vibrational wavenumbers of the compounds have been also calculated in their ground states by using ab initio HF and DFT/B3LYP functional with 6-31G(d,p) basis set used in calculations. The calculations were utilized to the C 1 symmetries of the molecules. All calculations were performed with Gaussian 98 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Scale factors have been used in order to compare how the calculated and experimental data are in agreement. Theoretical infrared intensities were also reported.
In this study, experimental and theoretical vibrational spectral results of the molecular structures of 6,8-dichloroflavone (6,8-dcf) and 6,8-dibromoflavone (6,8-dbf) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded together between 4000 and 400 cm −1 and 3500-5 cm −1 regions, respectively. The molecular geometry and vibrational wavenumbers of 6,8-dcf and 6,8-dbf in their ground state have been calculated by using DFT/B3LYP functional, with 6-31++ G(d,p) basis set used in calculations. All calculations were performed with Gaussian03 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Scale factors have been used in order to compare how the calculated and experimental data are in agreement. Theoretical infrared intensities are also reported.
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