DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenylboronic acid

Alver, Özgür; Parlak, Cemal

doi:10.1016/j.vibspec.2010.05.001

Cited by 68 publications

(36 citation statements)

References 37 publications

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“…For the theoretical NMR investigations, the gauge including atomic orbitals/density functional theory (GIAO/DFT) approach is widely used for various types of compounds [23][24][25][26][27][28][29][30][31]. The DFT/B3LYP method exhibits good performance on electron affinities, excellent performance on bond energies and reasonably good performance on vibrational frequencies and geometries of inorganic or ionic compounds [32,33] as well as organic and neutral compounds [34][35][36][37][38][39][40].…”

Section: Introductionmentioning

confidence: 99%

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Alver¹,

Parlak²

2017

Bull. Chem. Soc. Eth.

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ABSTRACT. New ferrocene derivatives as N-(3-piperidin-1-ylpropyl)ferrocenamide and N-(pyridine-3-ylmethyl)ferrocenamide (Fc-3pica) and structural investigations were carried out with 1 H, 13 C, DEPT 45 or 135, HETCOR, COSY NMR and FT-IR spectroscopic techniques. Characterization of Fc-3ppa (FeC19H26N2O) and Fc-3pica (FeC17H16N2O) was also supported by density functional theory (DFT) used by B3LYP functional and 6-31G(d) or 6-311++G(d,p) basis sets. From the combination of all the results, it can be clearly seen that syntheses of Fc-3ppa and Fc-3pica have been successfully achieved. Theoretical values are successfully compared against experimental data and B3LYP method is able to provide satisfactory results for predicting NMR properties and vibrational frequencies of the synthesized ferrocene based systems.

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Section: Introductionmentioning

confidence: 99%

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Alver¹,

Parlak²

2017

Bull. Chem. Soc. Eth.

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“…Therefore, after the optimization, harmonic vibrational frequencies and corresponding vibrational intensities for the amide-1 conformational isomer of MAAP were calculated by using the same method and basis set and then scaled by 0.955 (above 1800 cm −1 ) and 0.977 (under 1800 cm −1 ) [10,13]. In order to show the relative contributions of the redundant internal coordinates to each normal vibrational mode of the molecule, PED calculations were carried out by the vibrational energy distribution analysis 4 (VEDA) [18].…”

Section: Calculationsmentioning

confidence: 99%

“…Gibbs free energy and relative stability of the optimized geometries in gas phase for seven conformational isomers of MAAP with B3LYP/6-31G ++ (d,p) method are given in Figure 1. Regarding the calculated free energies, all conformational isomers relative to the amide-1 and amide-2 forms of MAAP could be neglected for the calculation of equilibrium constant since their energy differences are larger than 2 kcal/mol [10][11][12][13][14]. The amide-1 conformational isomer of MAAP is more stable than amide-2 by 0.03 kcal/mol.…”

Section: Geometrical Structuresmentioning

confidence: 99%

“…Vibrational spectroscopy has been widely used as the standard tool for structural characterization of molecular systems together with DFT calculations [7][8][9][10][11][12][13][14]. DFT is popular as it is a cost-effective procedure for studying the physical properties of molecules.…”

Section: Introductionmentioning

confidence: 99%

“…Unlike the Hartree Fock theory, DFT recovers electron correlation in the self-consistent KohnSham procedure through the functions of electron density, so it is a cost-effective and reliable method. The DFT/B3LYP model exhibits good performance particularly on vibrational frequencies and geometries of organic compounds [7][8][9][10][11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

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Vibrational Spectroscopic Investigation and Conformational Analysis of Methacrylamidoantipyrine: A Comparative Density Functional Study

Alver

Kaya

Bilge

et al. 2013

Journal of Theoretical Chemistry

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FT-IR and Raman spectra of methacrylamidoantipyrine (MAAP) have been reported in the region of 4000-10 cm −1 and 4000-100 cm −1 , respectively. The optimized geometric parameters, conformational analysis, normal mode frequencies, and corresponding vibrational assignments of MAAP (C 15 H 17 N 3 O 2 ) have been examined by means of density functional theory (DFT) method using the Becke-3-Lee-Yang-Parr (B3LYP) exchange-correlation functional and the 6-31G ++ (d,p) basis sets. Vibrational assignments have been made on the basis of potential energy distribution (PED) and the thermodynamics functions, and the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of MAAP have been predicted. Calculations are carried out with the possible seven (amide-1-5 and imide-1-2) conformational isomers of MAAP. Comparison between the experimental and theoretical results indicates that the B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers, and the amide-1 conformational isomer is supposed to be the most stable form of MAAP.

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Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid‐State NMR Spectroscopies and DFT Calculations

Sene

Reinholdt

Renaudin

et al. 2012

Chemistry A European J

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Boronic acids (R-B(OH)(2)) are a family of molecules that have found a large number of applications in materials science. In contrast, boronate anions (R-B(OH)(3)(-)) have hardly been used so far for the preparation of novel materials. Here, a new crystalline phase involving a boronate ligand is described, Ca[C(4)H(9)-B(OH)(3)](2), which is then used as a basis for the establishment of the spectroscopic signatures of boronates in the solid state. The phase was characterized by IR and multinuclear solid-state NMR spectroscopy ((1)H, (13)C, (11)B and (43)Ca), and then modeled by periodic DFT calculations. Anharmonic OH vibration frequencies were calculated as well as NMR parameters (by using the Gauge Including Projector Augmented Wave--GIPAW--method). These data allow relationships between the geometry around the OH groups in boronates and the IR and (1)H NMR spectroscopic data to be established, which will be key to the future interpretation of the spectra of more complex organic-inorganic materials containing boronate building blocks.

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DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenylboronic acid

Cited by 68 publications

References 37 publications

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Vibrational Spectroscopic Investigation and Conformational Analysis of Methacrylamidoantipyrine: A Comparative Density Functional Study

Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid‐State NMR Spectroscopies and DFT Calculations

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