An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations

Kurt, Mustafa; Sertbakan, T. R.; Özduran, Mustafa

doi:10.1016/j.saa.2007.08.019

Cited by 83 publications

(46 citation statements)

References 15 publications

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“…The assignment of these bands to O-H stretching vibrations is straightforward. In the spectra of phenylboronic acid, [24] pentafluorophenylboronic acid, [25] and 3-and 4-pyridineboronic acid, [26] n-butylboronic acid [27] absorption bands at 3280, 3467, 3410, 3320 and 3306 cm −1 were assigned, which is typical for O-H bonded hydroxyl groups. The strength and broadening wavenumbers of these bands suggest that intramolecular hydrogen bonding occurs in different environments of boronic acids.…”

Section: O-h Vibrationsmentioning

confidence: 99%

“…The theoretically predicted wavenumbers by the B3LYP/6-31G(d,p) method for the most stable ct form show slightly on the higher side of wavenumbers at 3656 and 3619 cm −1 , which may be due to intramolecular hydrogen bonding. As discussed in literature, [25,26] with halogen (F, Cl, Br, . .…”

Section: O-h Vibrationsmentioning

confidence: 99%

“…This band was observed at 1197 cm −1 for boric acid and at 994 cm −1 for diphenylboronate. [24,26] The δ(B-OH) vibrations of the 3,5-dcpba appear at 994 cm −1 in the FT-IR spectrum. This vibration was calculated at 985, 1007 and 997 cm −1 for cc, ct and tt conformations, respectively, at the B3LYP/6-311++G(d,p) level of theory.…”

Section: B(oh) 2 Vibrationsmentioning

confidence: 99%

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Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

Saravanakumar

Sundaraganesan

Kurt

et al. 2010

J Raman Spectroscopy

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In this study, the Fourier-transform infrared (FT-IR) and FT-Raman spectra of 3,5-dichlorophenylboronicacid (3,5-dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5-dichlorophenylboronic was made by using density functional harmonic calculations. There are three conformers for this molecule. The computational results diagnose the most stable conformer of 3,5-dcpba as the ct form. The geometrical parameters and energies have been obtained for all three conformers from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The vibrations of stable and unstable conformers of 3,5-dcpba are researched by using quantum chemical calculations. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with the scaled quantum mechanics (SQM) method. The stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using the natural bond orbital (NBO) analysis. The results show that the charge in electron density (ED) in the π * and σ * antibonding orbitals and E2 energies confirms the occurrence of ıntermolecular charge transfer (ICT) within the molecule. Finally, the calculation results were applied to simulated infrared and Raman spectra of the title compound, which show agreement with the observed spectra.

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Section: O-h Vibrationsmentioning

confidence: 99%

Section: O-h Vibrationsmentioning

confidence: 99%

Section: B(oh) 2 Vibrationsmentioning

confidence: 99%

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Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

Saravanakumar

Sundaraganesan

Kurt

et al. 2010

J Raman Spectroscopy

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“…[15][16][17][18][19] In this paper, we report the synthesis, characterization and crystal structure of the compound 3-(2-Mercaptopyridine)phthalonitrile as well as the theoretical studies on it by using the HF/6-31G(d) and DFT/B3LYP/6-31G(d) methods. The properties of the structural geometry, molecular electrostatic potential (MEP), thermodynamic properties and nonlinear optical properties for the title compound at the B3LYP/6-31G(d) level were studied.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

Tanak¹,

Köysal²,

Işık³

et al. 2011

Bulletin of the Korean Chemical Society

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The compound 3-(2-Mercaptopyridine)phthalonitrile has been synthesized and characterized by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-31G(d) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and polarizable continuum model. Using the TD-DFT and TD-HF methods, electronic absorption spectra of the title compound have been predicted and good agreement with the TD-DFT method and the experimental determination was found. The predicted nonlinear optical properties of the title compound are much greater than those of urea. Besides, molecular electrostatic potential of the title compound were investigated by theoretical calculations. The thermodynamic properties of the compound at different temperatures have been calculated and corresponding relations between the properties and temperature have also been obtained.

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“…Currently, density functional theory (DFT) method has been accepted as a popular approach for the computation of structural characteristics and energies of molecules by the community [7] and for the efficiency and accuracy with respect to the evaluation of a number of molecular properties [8]. A suitable quantum chemical study is helpful to insightfully clarify experimental phenomena and to economically predict material properties.…”

Section: Introductionmentioning

confidence: 99%

Studies on Chemical Reactivity of <i>p</i>-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches

Bendjeddou

Abbaz²,

Gouasmia³

et al. 2016

AJAC

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Abstract:The theoretical study on the molecular structure of a serie of p-aminophenyl benzene-fused bis tetrathiafulvalenes is presented. Optimized geometry of the title compound was calculated using DFT method at the level of B3LYP theory and 6-31G(d,p) basis set. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and global electrophilicity index. Molecular electrostatic potential map was performed by the DFT method. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.

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An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations

Cited by 83 publications

References 15 publications

Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

Studies on Chemical Reactivity of <i>p</i>-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches

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An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations

Cited by 83 publications

References 15 publications

Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5‐dichlorophenylboronic acid molecule by the density functional method

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

Studies on Chemical Reactivity of &lt;i&gt;p&lt;/i&gt;-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches

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Studies on Chemical Reactivity of <i>p</i>-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches