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

Karabacak, M.; Kose, Etem; Ataç, Ahmet; Sas, E.B.; Asiri, Abdullah M.; Kurt, Mustafa

doi:10.1016/j.molstruc.2014.07.058

Cited by 24 publications

(23 citation statements)

References 60 publications

(153 reference statements)

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“…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).…”

Section: Introductionmentioning

confidence: 69%

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

Karabacak

Kose

Sas

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Introductionmentioning

confidence: 69%

“…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.…”

Section: Introductionmentioning

confidence: 99%

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

Karabacak

Kose

Sas

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…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.…”

Section: Computational Studymentioning

confidence: 99%

“…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].…”

Section: Introductionmentioning

confidence: 99%

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

Kumar

Singh

Singh³

et al. 2018

Journal of Taibah University for Science

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In the current study, experimental (UV-visible, Fourier transform infrared [FTIR], 1 H-NMR and scanning electron microscope) and computational (UV-visible, FTIR, 1 H-NMR, HOMO-LUMO, steric and geometric parameters) analyses of acephate, glyphosate, monocrotophos and phorate were performed for the first time. Computational studies were performed at the HF/6-311G(d,p) level of theory. It was found that experimental values of UV-visible, FTIR, 1 H-NMR and geometric data were in very good agreement with the computational ones. The current study may assist future studies, like spectral analysis, pesticide(s) detection, surface behaviour and decomposition analysis of top selling titled pesticides of world market.

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“…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]. …”

Section: Resultsmentioning

confidence: 99%

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

Rao¹,

Larkin²,

Bock³

2016

Struct Chem

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Phenylboronic acids (PBAs) are an important class of compounds with diverse applications in synthetic, biological, medicinal, and materials chemistry. In this investigation we report structural and thermochemical parameters for several monosubstituted ortho, meta, and para PBAs, R–B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F). Equilibrium geometries of all the PBAs discussed in this article were obtained using second-order Møller-Plesset perturbation theory (MP2) with the Dunning-Woon aug-cc-pVDZ basis set; heats of formation (HOF) were calculated at the Gaussian-3 (G3) level of theory. The endo-exo conformers of all the positional isomers of these PBAs were lowest in energy. Using HOF for the monosubstituted PBAs calculated at the G3 level of theory, in conjunction with the experimental HOF for benzene, toluene, aniline, phenol, and fluorobenzene, the values of normalΔH2980 for the transfer processes C6H6 + C6H4X–B(OH)2 → C6H5X + C6H5–B(OH)2 (X = CH3, NH2, OH, and F) are found to be in good agreement with values of normalΔH2980 calculated at the MP2(FC)/aug-cc-pVTZ//MP2(FC)/aug-cc-pVTZ computational level; the bonding in the reactants and products for these transfer reactions are well-matched and thermochemical calculations at this level are expected to be very accurate, providing checks on the G3 HOF calculations.

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

Cited by 24 publications

References 60 publications

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

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

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

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

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