Vibrational relaxation of hydrogen-bonded species in solution. I. Theory

Robertson, G. N.; Yarwood, J.

doi:10.1016/0301-0104(78)87059-1

Cited by 212 publications

(54 citation statements)

References 29 publications

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“…32,33 However, a lack of substructure could indicate that the low-frequency vibrations are strongly damped, which can justify the application of the stochastic model of H-bond IR spectra. 34,35 The application of such a model to mediumstrong OHÁ Á ÁO hydrogen-bonded systems leads to an asymmetric shape of the (OH) band exactly the same as in this case. 36 The maximum of the (OD) band is located at 2415 cm À1 , i.e.…”

Section: Resultsmentioning

confidence: 70%

Inelastic neutron scattering, Raman, infrared and DFT theoretical studies on chloranilic acid

Pawlukojć

Bator

Sobczyk

et al. 2003

J of Physical Organic Chem

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The vibrational spectra of chloranilic acid (2,5-dihydroxy-3,6-dichloro-[1,4]-benzoquinone) in the solid state were studied by using inelastic neutron scattering (INS), infrared (IR) and Raman (R) spectroscopy. The spectra were compared with simulated spectra using the Gaussian and Climax programs. Sufficiently good agreement between the experimental and theoretical (DFT) spectra is observed although the calculations show that in the crystalline state a bifurcation of hydrogen bonds takes place. Relatively strong intermolecular interactions are noticeable when the experimental (x-ray) and calculated bond lengths and angles with participation of OH groups are compared. The studies of the deuterium isotope effect in the IR and R spectra enabled us to analyse the lowfrequency out-of-plane vibrations and particularly the (OH) and (OD) modes. In the case of the (OH) and (OD) vibrations, one observes a strong asymmetry of the bands (low-frequency wings), which can be interpreted in terms of a coupling of the (OH) mode with low-frequency ones damped by the lattice phonons and no fine structure of the (OH) and (OD) bands is observed.

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Section: Resultsmentioning

confidence: 70%

Inelastic neutron scattering, Raman, infrared and DFT theoretical studies on chloranilic acid

Pawlukojć

Bator

Sobczyk

et al. 2003

J of Physical Organic Chem

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“…Equation [14] is based on modulation function the well-known hamtonic librational oscillator, and is proposed to describe coupling of the internal probe oscillator coordinate to lattice phonons of mean frequency R (25); y is here the damping constant of the autocorrelation of the (instantaneously acting) random force of the bath. Notice that eq.…”

Section: Polycrystalmentioning

confidence: 99%

Models of picosecond-scale mobilities in glassy and polycrystalline quinoline

Rothschild¹

1988

Can. J. Chem.

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This paper is dedicated to Professor J. A. Morrison WALTER G. ROTHSCHILD. Can. J. Chem. 66,725 (1988). The observed inhomogeneous band broadening of the 1033-cm-' ir C-H in-plane deformation fundamental of quinoline in a glassy state and a polycrystal at 115 K was related to the theoretical concepts of the underlying vibrational T2 processes. The motional narrowing model that fits best the spectral data and reflects the particular physical nature of the locally-ordered glass is the recently introduced stretched ("extended", "fractional") exponential exp [-(t/~)"]. Extension of the model to shorter time regimes is discussed. The modulation model which simulates the corresponding spectral data and describes the longer-range order of the polycrystal is the damped oscillator exp (

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“…The most prominent spectral changes resulting from H bond formation occur in the IR spectra, especially in the region of the X-H stretching bands (ν s ): decrease in the frequency of the ν s stretching mode, increase of its intensity, broadening of the bands and appearance of a complex fine structure. These spectacular features of the infrared absorption band of the ν s mode have been a subject of several theoretical studies [1][2][3][4][5][6][7][8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

Wójcik

Boczar

Boda

2012

Journal of Atomic, Molecular, and Optical Physics

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Theoretical model for vibrational interactions in the hydrogen-bonded benzoic acid dimer is presented. The model takes into account anharmonic-type couplings between the high-frequency O-H and the low-frequency O· · · O stretching vibrations in two hydrogen bonds, resonance interactions between two hydrogen bonds in the dimer, and Fermi resonance between the O-H stretching fundamental and the first overtone of the O-H in-plane bending vibrations. The model is used for theoretical simulation of the O-H stretching IR absorption bands of benzoic acid dimers in the gas phase in the first excited singlet state. Ab initio CIS and CIS(D)/CIS/6-311++G(d,p) calculations have been carried out in theÃ state of tropolone. The grids of potential energy surfaces along the coordinates of the tunneling vibration and the low-frequency coupled vibration have been calculated. Two-dimensional model potentials have been fitted to the calculated potential energy surfaces. The tunneling splittings for vibrationally excited states have been calculated and compared with the available experimental data. The model potential energy surfaces give good estimation of the tunneling splittings in the vibrationally ground and excited states of tropolone, and explain monotonic decrease in tunneling splittings with the excitation of low-frequency out-of-plane modes and increase of the tunneling splittings with the excitation of low-frequency planar modes.

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Vibrational relaxation of hydrogen-bonded species in solution. I. Theory

Cited by 212 publications

References 29 publications

Inelastic neutron scattering, Raman, infrared and DFT theoretical studies on chloranilic acid

Inelastic neutron scattering, Raman, infrared and DFT theoretical studies on chloranilic acid

Models of picosecond-scale mobilities in glassy and polycrystalline quinoline

Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

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