Elucidating the Davydov-coupling mechanism in hydrogen bond dimers: Experimental and theoretical investigation of the polarized IR spectra of 3-thiopheneacetic and 3-thiopheneacrylic acid crystals.

Rekik, Najeh; Flakus, Henryk T.; Jarczyk-Jedryka, Anna; Al-Agel, F.A.; Daouahi, M.; Jones, Peter G.; Kusz, Joachim; Nowak, Maria

doi:10.1016/j.jpcs.2014.10.008

Cited by 28 publications

(9 citation statements)

References 72 publications

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“…The observation that ω δ has a greater effect on the high frequency tail of the band is consistent with the spectral behavior observed in previous works dealing with acetic acid in liquid and gaseous phases . The spectral lineshapes, in the presence of Fermi resonances, exhibit a rich polymorphism, − mainly with respect to the bending frequency, which was some unpredictability and must lead to extreme caution in the interpretation of experimental spectra. In contrast, the dispersion of the lineshapes (red lines) appear to be very stable with respect to bending frequency changes, since the standard deviation of the spectra does not change by raising the bending frequency from 1200 to 1300 cm –1 compared to the lineshapes obtained in the absence of Fermi resonance (black lines).…”

Section: Analysis Of Lineshapes and Physical Discussionsupporting

confidence: 89%

Signature of Congregated Effects of Mechanical and Electrical Anharmonicities, Fermi Resonances, and Dampings on the IR Spectra of Hydrogen Bonded Systems: Quantum Dynamic Study

Rekik

2017

J. Phys. Chem. A

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Theoretical IR spectral density of the high-frequency stretching mode of hydrogen bond (H-bond) systems is reported using a three-dimensional approach. The model, studied within the framework of linear response theory, involves the mechanical anharmonicity of the high-frequency stretching mode by contemplating its potential as an asymmetric double well potential, the mechanical anharmonicity of the H-bond Bridge by contemplating its potential as a Morse potential, Fermi resonances which occur between the high frequency stretching mode and the overtones of the bending modes, the electrical anharmonicity translated by the nonlinearity to second order in the electric dipole moment function of the fast mode, the second order modulation of the angular frequency and the equilibrium position of the fast mode on the slow mode coordinate, and direct and indirect relaxation mechanism. Moreover, the repulsive potential interposing in the fast mode potential is chosen in Gaussian form to account for the asymmetry of the fast mode potential and thereby elucidate the nature of the H-bond. The anharmonic coupling between the fast and slow frequency modes is handled within the strong anharmonic coupling theory. The direct relaxation of the fast mode and the indirect relaxation of the H-bond Bridge are consolidated using previous results [Rekik et al. Chem. Phys. 2008, 352, 65-76]. The infrared spectral density is calculated using the Fourier transform of the autocorrelation function of the transition dipole moment operator of the fast mode. The evolution of the infrared absorption is demonstrated, indicating that mixing of all these effects results in a broadening and complicated distribution of the spectral density. The result of this work underscores the necessity of simultaneously combining the maximum effects in H-bonded complexes for effectively modeling and interpreting their corresponding IR spectra.

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Section: Analysis Of Lineshapes and Physical Discussionsupporting

confidence: 89%

Signature of Congregated Effects of Mechanical and Electrical Anharmonicities, Fermi Resonances, and Dampings on the IR Spectra of Hydrogen Bonded Systems: Quantum Dynamic Study

Rekik

2017

J. Phys. Chem. A

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“…Let us try to estimate the H‐bond lengths in ices at high P–T . The lengths of hydrogen bonds can be calculated with selected phenomenological model, which describe empirical relation between the H‐bond distance O–H…O and the wavenumber of the O–H stretching band, also dealing with distorted two‐well potential of H atom . We prefer to use simple classic model‐1 based on two‐well Morse potential for rough estimations of H‐bond lengths, namely, O–O separation R OO in H 2 O ices using O–H stretching band wavenumbers v i .…”

Section: Resultsmentioning

confidence: 99%

In‐situRaman study of phengite compressed in water medium under simultaneously highP–Tparameters

Goryaĭnov

Крылов

Polyansky

et al. 2017

J Raman Spectroscopy

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The in‐situ method of Raman spectroscopy was used to study the layered mineral phengite, K(Al,Mg)2(Si,Al)4O10(OH)2, compressed in water under simultaneously high temperatures and pressures (respectively, up to 373 °С and 12.5 GPa). The implemented conditions were typical of modeling the ‘cold’ subduction zones in lithospheric slabs. The high pressures and temperatures were produced in an electrically heated diamond‐anvil cell. Measured Raman spectra have demonstrated a high Р–Т stability of the mineral. No non‐quenchable phengite states (no reversible or irreversible polymorphic transitions, overhydration or notable amorphization) were observed in the investigated samples. Copyright © 2017 John Wiley & Sons, Ltd.

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“…Whereas in the IR spectrum of diimide with carboxylic group (DI-2) the broad absorption in the range of 2900-2400 cm À1 is observed due to the formation of carboxlic acid dimmer by means of the intermolecular hydrogen bonding [66]. The presence of the H-bonds in this region was confirmed by the more intense absorption in the IR spectrum recorded at low temperature (77 K), because along with decreasing temperature an increase of the H-bond strength takes place [73,74]. The presence of carbonyl group in imide rings may create opportunity for the creation of intra-or intermolecular H-bonds with the hydrogen donor of pendant hydroxylic and carboxylic unit.…”

Section: Characterization Of Supramolecular Azopolymers Systemsmentioning

confidence: 94%

Photochromic supramolecular azopolyimides based on hydrogen bonds

et al. 2015

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Elucidating the Davydov-coupling mechanism in hydrogen bond dimers: Experimental and theoretical investigation of the polarized IR spectra of 3-thiopheneacetic and 3-thiopheneacrylic acid crystals.

Cited by 28 publications

References 72 publications

Signature of Congregated Effects of Mechanical and Electrical Anharmonicities, Fermi Resonances, and Dampings on the IR Spectra of Hydrogen Bonded Systems: Quantum Dynamic Study

Signature of Congregated Effects of Mechanical and Electrical Anharmonicities, Fermi Resonances, and Dampings on the IR Spectra of Hydrogen Bonded Systems: Quantum Dynamic Study

In‐situRaman study of phengite compressed in water medium under simultaneously highP–Tparameters

Photochromic supramolecular azopolyimides based on hydrogen bonds

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