Infrared spectra of the hydrogen bonded glutaric acid crystals: polarization and temperature effects

Flakus, Henryk T.; Miros, Artur

doi:10.1016/s0022-2860(98)00907-7

Cited by 54 publications

(81 citation statements)

References 17 publications

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“…This is a general trend which has been observed recently in the cases of the centrosymmetric cyclic dimers of gaseous acetic acid [12]. Note that according to the Flakus hypothesis, the lack of a "forbidden" transition ought to be stronger in the solid state than in the gaseous one, and we must keep in mind that the Flakus assumption has been seen by this author to be unavoidable in diverse crystalline H-bonded carboxylic acids, such as for cinnamic acid [35], and particularly in centrosymmetric H-bonded dimers, such as 2-hydroxybenzothiazole [36]. The problem of the "selection rule breaking" in the spectra is, in our opinion, a real problem.…”

Section: Fermi Parameters (In CM -1 ) Used To Reproduce the Theoreticsupporting

confidence: 72%

Theoretical model of infrared spectra of hydrogen bonds in molecular crystals of 2-thiopheneacetic acid: Fermi resonance and Davdov coupling effects.

Issaoui

Abdelmoulahi²,

Flakus

et al. 2016

Maced. J. Chem. Chem. Eng.

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A quantum theoretical approach, within the adiabatic approximation and taking into account a strong non-adiabatic correction via the resonant exchange between the fast mode excited states of the two moieties of the dimer. The intrinsic anharmonicity of the low-frequency mode through a Morse potential, direct and indirect damping, and a selection rule breaking mechanism for forbidden transitions, is applied to reproduce the υX-H IR line shape of cyclic dimers of moderately H-bonded species in the crystalline phase. The results are used to gain an insight into the experimental spectral line shapes obtained by the transmission method. This approach fits satisfactorily the experimental line shape of 2-thiopheneacetic acid and predicts their evolution with isotopic substitution. Numerical calculations show that mixing of all these effects allows one to reproduce the main features of the experimental IR line shapes.Keywords: 2-thiopheneacetic acid dimer; Davydov coupling; Fermi resonance; Morse potential; hydrogen bond; IR spectral density ТЕОРЕТСКО МОДЕЛИРАЊЕ НА ИНФРАЦРВЕНИТЕ СПЕКТРИ НА ВОДОРОДНАТА ВРСКА ВО МОЛЕКУЛСКИТЕ КРИСТАЛИ НА 2-ТИОФЕНОЦЕТНА КИСЕЛИНА: РЕГМИЕВА РЕЗОНАНЦА И ДАВИДОВ ЕФЕКТ НА КУПЛИРАЊЕРазработен е квантнотеориски пристап во рамките на адијабатска апроксимација, а земајќи ја предвид силната неадијабатска корекција преку резонантна размена меѓу брзите модови на возбудени состојби на двете единки од димерот. Применета е сопствената анхармоничност на ниско-фреквенцискиот мод преку Морзеов потенцијал, директното и индиректно придушување и механизам на селекционо правило на прекршување за да се репродуцира υX-H IR профилот на циклични димери на умерено Н-поврзани видови во кристална фаза. Резултатите се користат за да се добијат сознанија за експериментално добиените профили на спектралните ленти, добиени со трансмисиониот метод. Со овој пристап задоволувачки се усогласува профилот на лентите на 2-тиофеноцетна киселина и може да се предвиди нивната еволуција при изотопска супституција. Нумеричките пресметки покажуваат дека мешањето на сите овие ефекти овозможува да се репродуцираат основните карактеристики на експерименталниот профил на IR лентите.Клучни зборови: димер на 2-тиофеноцетна киселина; куплување на Давидов; Фермиева резонанца; Морзеов потенцијал; водородна врска; спектрална густина на IR N.

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Section: Fermi Parameters (In CM -1 ) Used To Reproduce the Theoreticsupporting

confidence: 72%

Theoretical model of infrared spectra of hydrogen bonds in molecular crystals of 2-thiopheneacetic acid: Fermi resonance and Davdov coupling effects.

Issaoui

Abdelmoulahi²,

Flakus

et al. 2016

Maced. J. Chem. Chem. Eng.

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“…This assumption found its source from experimental studies [11]. It has been assumed that in the crystalline phase, these molecules form cyclic dimers with two hydrogen bonds.…”

Section: The Line Shapes Of Glutaric Acid Crystal Isotopic and Tempmentioning

confidence: 99%

“…It has been assumed that in the crystalline phase, these molecules form cyclic dimers with two hydrogen bonds. Now, we try to apply the present theoretical approach to the experimental t XAH IR line shapes of OAH and OAD polarized glutaric acid crystal as measured by Flakus [11] at 77 and 298 K for two polarizations 0 and 90 . In Figures 2-5, the theoretical line shapes of the glutaric acid dimer crystals calculated by the Eq.…”

Section: The Line Shapes Of Glutaric Acid Crystal Isotopic and Tempmentioning

confidence: 99%

“…The main purpose is to reproduce the experimental t XAH IR line shapes of glutaric-H and glutaric-D at different temperatures (77 and 298 K) and for different polarization (0 and 90 ). We shall use experimental spectra presented by Flakus et al [11]. Following Witkowski and Wó jcik [12], we shall consider the high-frequency mode as anharmonically coupled to the H-bond bridge.…”

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confidence: 99%

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Theoretical study of hydrogen and deuterium bond in glutaric acid crystal dimer

Issaoui

Ghalla

Oujia

2011

Int J of Quantum Chemistry

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In the spirit of the work of Blaise et al. [J Chem Phys, 2005, 122, 64306], we have extended their quantum theoretical approach by accounting for the intrinsic anharmonicity of the slow frequency mode, which is described by a Morse potential to reproduce the polarized infrared line shapes of glutaric acid dimer and its deuterium derivative at different temperatures. In this approach, the adiabatic approximation is performed for each separate H-bond bridge of the dimer, and a strong nonadiabatic correction is introduced into the model via the resonant exchange between the fast mode excited states of the two moieties. Working within the strong anharmonic coupling theory, according to which the high-frequency mode is anharmonically coupled to the H-bond bridge, this approach incorporated the Davydov coupling between the excited states of the two moieties, the quantum direct and indirect dampings and the intrinsic anharmonicity of the H-bond bridge. The spectral density was obtained within the linear response theory by Fourier transform of the damped autocorrelation functions. The numerical results show that the theoretical line shapes of the glutaric acid dimer are in fairly good agreement with the experimental ones. Using a minimum number of independent parameters, this theoretical approach fits correctly the experimental line shapes of the glutaric acid dimer. The effects of deuteration and temperature have been successfully reproduced by our calculations.

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“…Benzoic acid has been also studied in the ground state by traditional spectroscopic techniques. Infrared spectra of hydrogen-bonded benzoic acid crystals have been recorded and interpreted theoretically by Flakus et al [25][26][27][28][29] and more recently by Boczar et al [30] The present work constitutes a development of this study and is also a continuation of our recent spectroscopic and theoretical studies of vibrational spectra of hydrogenbonded 1-methylthymine [31], acetic acid [32], and salicylic acid [33]. Theoretical studies on different hydrogen-bonded chemical and biochemical systems in excited electronic states have been performed in recent years [34][35][36][37].…”

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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Infrared spectra of the hydrogen bonded glutaric acid crystals: polarization and temperature effects

Cited by 54 publications

References 17 publications

Theoretical model of infrared spectra of hydrogen bonds in molecular crystals of 2-thiopheneacetic acid: Fermi resonance and Davdov coupling effects.

Theoretical model of infrared spectra of hydrogen bonds in molecular crystals of 2-thiopheneacetic acid: Fermi resonance and Davdov coupling effects.

Theoretical study of hydrogen and deuterium bond in glutaric acid crystal dimer

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

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