Modeling of the structure and vibrational spectra of 2-biphenylmethanol using B3LYP method

Babkov, L. M.; Baran, J.; Davydova, N. A.; Uspenskiy, K. E.

doi:10.1016/j.molstruc.2006.01.067

Cited by 10 publications

(18 citation statements)

References 10 publications

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“…They supplement substantially the previous results [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] and complete the purely spectroscopic part of Modeling. The structural-dynamic model of 2-BPM was constructed using the DFT B3LYP method and basis set 6-31G(d).…”

supporting

confidence: 85%

“…This was especially applicable to the q(O-H) stretching vibration. The effect of the H-bond has been studied in detail [19][20][21][22][23][24][28][29][30][31]. The H-complex formed in the crystal was a tetramer of 2-BPM with C i symmetry.…”

Section: ) a Total Of 327 Fermi Resonances And 20mentioning

confidence: 99%

“…Results of previous experimental and theoretical investigations of 2-BPM have been published [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31]. The goal of their theoretical part was to check the used methods and approximations as applied to 2-BPM taking into account it structural features in various polymorphic modifications and the glassy phase and to interpret its vibration spectra that were measured over a broad temperature range.…”

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confidence: 99%

“…The structure of 2-BPM was determined by an x-ray structure analysis (XSA) and the glassification process was studied by analyzing vibrational spectra measured over a broad temperature range [18]. Detailed data on the XSA of 2-BPM in the triclinic modification have been published [19][20][21][22][23][24]. The structure and vibrational spectra of fragments occurring under these conditions have been modeled for the H-complex, the cyclic tetramer of 2-BPM formed by H-bonds, using the B3LYP method and basis set 6-31G * of the program set…”

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confidence: 99%

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Structural-dynamic model of 2-biphenylmethanol in an anharmonic approximation

2009

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539.194Using a density functional B3LYP/6-31G(d) method, the geometry, electro-optical parameters, quartic force field, and vibrational spectra (IR and Raman) of 2-biphenylmethanol have been calculated. A vibrational analysis was performed. The resulting IR and Raman spectra were interpreted in detail.Introduction. The construction of structural-dynamic models of the molecular systems comprising a compound on the basis of quantum-mechanical methods has become an integral part of research on its structure, optical spectra, and properties. The accuracy of quantum-mechanical calculations has increased substantially. This has made it possible to use the results in molecular spectroscopy. Good agreement of the calculated and measured spectroscopic parameters is a criterion of the correctness of the selected quantum-mechanical methods and approximations. Density functional theory (DFT) B3LYP performed by the modern program set GAUSSIAN [1] and used widely in practice around the world to construct structural-dynamic models of molecular systems in most instances satisfies this criterion. The discrepancy between the calculated and measured frequencies of normal vibrations is less than 4-5%. However, the absolute value is different for different spectral regions. The discrepancy is 150-200 cm -1 for the region of

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supporting

confidence: 85%

Section: ) a Total Of 327 Fermi Resonances And 20mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Structural-dynamic model of 2-biphenylmethanol in an anharmonic approximation

2009

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“…Basis set 6-31G(d) was chosen owing to results from calibration of several basis sets that were used in similar calculations. It turned out to be optimal for application to alcohols [14][15][16][17][18][19][20], ketones (benzophenone and its bromo-substituted derivatives [21][22][23]), cyanobiphenyls [22], and glucose derivatives [1-3, 12, 13]. Therefore, we considered it to be universal and applicable to the studied species.…”

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Calculation of the Structure and IR Spectrum of 2,3-di-O-Nitromethyl-β-D-Glucopyranoside by the Density Functional Method

2015

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The structures of isolated 2,3-di-O-nitromethyl-β-D-glucopyranoside and its H-bonded complexes were modeled using density functional method . Their IR spectra were calculated in the harmonic approximation. It was concluded based on the modeling results that the H-bond affected the structure and IR spectrum of 2,3-di-Onitromethyl-β-D-glucopyranoside. The IR spectrum measured in the range 600-3700 cm -1 at room temperature was interpreted.Introduction. The structure and IR spectrum of isolated methyl-β-D-glucopyranoside and its H-bonded complexes were modeled [1-3] for the fi rst time using the density functional method [4-6], functional B3LYP, and basis set 6-31G(d).The energies were minimized. The geometric, mechanical, and electro-optical parameters and IR frequencies and shapes of normal modes and their intensities were calculated. The interpretation of the experimental IR spectrum of this compound that was proposed earlier [7,8] was refi ned and expanded based on the results. The positive results that were obtained for models outside the bounds of the isolated molecule provided a theoretical basis for analyzing the measured spectra for several glucose derivatives [7-11], e.g., methyl-β-D-glucopyranoside, 2,3-di-O-nitromethyl-β-D-glucopyranoside, 2,6-di-O-nitromethyl-β-D-glucopyranoside, 3,6-di-O-nitromethyl-β-D-glucopyranoside, and 4-O-methyl-2,3,6-di-O-nitromethyl-β-D-glucopyranoside. The previous results [1-3] stimulated analogous studies of the structurally closely related compound 2,3-di-O-nitromethyl-β-D-glucopyranoside and its IR spectrum. The B3LYP/6-31G(d) method [4-6] was used to calculate the energy, geometry, dipole moments, and force constants in the harmonic approximation and the IR spectrum of isolated 2,3-di-O-nitromethyl-β-D-glucopyranoside [12]. The experimental room-temperature IR spectrum of the compound in the range 600-3700 cm -1 was interpreted based on the calculations. The interpretation was preliminary in nature. The presence of a H-bond was indicated by a broad band in the high-frequency IR range that corresponded to hydroxyl stretching modes, the center of gravity of which was shifted to long wavelength by >200 cm -1 relative to its position in the spectrum of the isolated molecule. Consideration of it could enable structural data for the compound to be refi ned and the experimental spectrum to be interpreted. For this, the boundaries of the isolated and quasi-isolated models had to be exceeded, which presupposed calculating the structures and IR spectra of not only the molecule but also its H-bonded complexes. This was a serious independent issue that was resolved using quantum-chemical and spectroscopic methods. The current state of these methods and the algorithms and computing programs gave hope that using them would be successful. Explicit consideration of the H-bond in the modeling reproduced the IR spectrum, which was closer to the experimental one [1][2][3]. This problem as applied to 2,3-di-O-nitromethyl-β-D-glucopyranoside was solved before [13]. Results were obtained for t...

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The energy of hydrogen bonds in aqueous suspensions of nanodiamonds with different surface functionalization

Laptinskiy

Bokarev

Доленко

et al. 2018

J Raman Spectroscopy

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As a result of an experimental study of the Raman scattering valence bands of water in aqueous suspensions of detonation nanodiamonds with different functional surface groups, the energies of hydrogen bonds in suspensions of nanoparticles were calculated for the first time. It is shown that the degree of influence of different functional surface groups of nanodiamonds on hydrogen bonds in aqueous suspension decreases in the series H > polyfunctional surface > OH > COOH. The obtained data are confirmed by modeling of optimized nanodiamond structures in water clusters and theoretical calculations of the bond parameters in these structures by the density functional theory.KEYWORDS hydrogen bonds, nanodiamonds aqueous suspension, Raman valence band

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Modeling of the structure and vibrational spectra of 2-biphenylmethanol using B3LYP method

Cited by 10 publications

References 10 publications

Structural-dynamic model of 2-biphenylmethanol in an anharmonic approximation

Structural-dynamic model of 2-biphenylmethanol in an anharmonic approximation

Calculation of the Structure and IR Spectrum of 2,3-di-O-Nitromethyl-β-D-Glucopyranoside by the Density Functional Method

The energy of hydrogen bonds in aqueous suspensions of nanodiamonds with different surface functionalization

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