Experimental (FT-IR, FT-Raman, UV–Vis, 1H and 13CNMR) and computational (density functional theory) studies on 3-bromophenylboronic acid

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

“…This work is a continuation of our previous studies [14,15,27] and the detailed literature survey showed that to the best of our knowledge neither theoretical (DFT) nor experimental spectroscopic study are performed on the conformation, vibrational IR and Raman NMR and UV-Vis spectra of 3FPBA. The detailed description of the title molecule was established both experimentally (FT-IR and FT-Raman, 1 H and 13 C NMR and UV-Vis spectra) and theoretically (DFT).…”

“…The molecular structures of phenylboronic acid and its derivatives have been studied many authors for years [6][7][8][9][10][11][12][13][14][15]. Rettig and Trotter [6] studied crystal and molecular structures of phenylboronic acid.…”

Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach

“…The computational studies of molecules 1-4 were performed using the Personal Computer-General Atomic and Molecular Electronic Structure System (PC-GAMESS) version 13.0 [4][5][6][7][8][9][10][11][12][13][14]. The theoretical, steric parameters (stretch, bend, stretch-bend, torsion, non-1,4 VDW, 1,4 VDW, dipole/dipole and steric energy for frame), polarizability, infrared intensities (FTIR), UVvisible and 1 H-NMR study of the titled pesticides in the ground state (a minimum energy state of molecule) were calculated.…”

“…To analyse these toxic compounds, either on their development stages or in the environmental compartments, it is obligatory to develop theoretical studies to assist the experimental studies. In literature, few studies have been reported to check the spectral, geometrical, toxicological and biodegradation aspects of contaminants/pesticides [2][3][4][5][6][7][8][9][10][11][12][13][14].…”

Monosubstituted Phenylboronic Acids, R–B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational Investigation

“…In the case of PBAs, however, substituents on the ring, particularly at the ortho positions, are likely to play a significant role in determining the preferred orientation of the hydroxyl groups in the gas-phase monomeric forms. To the authors’ knowledge, there are few values of the relative energies for these three conformers for monosubstituted PBAs available in the literature [21, 27, 65-67]. …”