Infrared spectra of benzoic acid monomers and dimers in argon matrix

Stepanian, S. G.; Reva, Igor; Radchenko, E. D.; Sheina, G. G.

doi:10.1016/0924-2031(95)00068-2

Cited by 114 publications

(128 citation statements)

References 9 publications

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“…4C). In accord with our DFT calculation and the IR data for carboxylic acid monomers in Ar matrix [35], this band is assigned to carboxyl group in the top carboxylic acid. Simultaneously, in the OH stretching region a new band shows up at 3582 cm −1 (Fig.…”

Section: Discussionmentioning

confidence: 53%

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Interaction of carboxylic acids with rutile TiO2(110): IR-investigations of terephthalic and benzoic acid adsorbed on a single crystal substrate

Buchholz

Noei

et al. 2016

Surface Science

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a b s t r a c t a r t i c l e i n f oThe adsorption of two carboxylic acids, benzoic acid (BA) and terephthalic acid (TPA), on a single crystal rutile TiO 2 (110) substrate was studied using infrared reflection-absorption spectroscopy (IRRAS) in conjunction with DFT calculations. On the basis of the high-quality IR data (in particular for the OH bands), various adsorbate species with different geometries could be identified. The adsorption of both, BA and TPA, on TiO 2 (110) leads to deprotonation of carboxylic acids and protonation of substrate O-atoms. At low coverage, the deprotonated BA molecule adsorbs on TiO 2 (110) in an upright, bidentate configuration, while the TPA molecule adopts a flatlying geometry with both carboxylates bound to the surface in a monodentate geometry. At higher coverages, a transition from flat-lying to upright-oriented TPA molecules occurs. At saturation coverage, both BA and TPA molecules undergo dimerization indicating the presence of pronounced attractive intermolecular interactions. We propose that the BA dimers are stabilized by the interaction between adjacent phenyl rings, while the TPA dimerization is attributed to the formation of double hydrogen bonds between adjacent apical carboxylic groups.

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Section: Discussionmentioning

confidence: 53%

“…5C). This vibration is characteristic for the OH group in the top carboxylic acid [35]. On the basis of the present IR results, the presence of TPA in a dianionic configuration, where the upper carboxylic group is also deprotonated, can be definitively ruled out.…”

Section: Discussionmentioning

confidence: 59%

Interaction of carboxylic acids with rutile TiO2(110): IR-investigations of terephthalic and benzoic acid adsorbed on a single crystal substrate

Buchholz

Noei

et al. 2016

Surface Science

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“…Similar coupling has also been found in the spectra of the carboxylic acids. 33,34 The frequencies and PEDs of these vibrations are sufficiently different for the three glycine conformers to allow their assignment. The intensive experimental band at 1390 cm -1 in the spectrum of glycine-d 0 ( Figure 5a) is assigned to the OH bending vibration of conformer II.…”

Section: O-h (O-d) Bending and C-o Stretchingmentioning

confidence: 99%

Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers

et al. 1998

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The IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-temperature argon matrices have been measured, and for the first time the infrared spectral characteristics of the three most stable conformers have been determined and assigned. Correlated level ab initio and density functional theory (DFT) calculations of IR frequencies and intensities with extended basis sets were performed and their results were employed to separate the bands of the glycine conformers in the experimental spectra and to assist the assignment. The intramolecular interconversion, conformer III w conformer I, which is observed in the matrices at temperatures higher than 13 K, was found to cause a significant decrease of the band intensities of conformer III in the spectra. This phenomenon was used to distinguish the vibrational bands of this conformer from the bands of the other conformers. The reliability of the Møller-Plesset second-order perturbation theory (MP2) method and the DFT method with the three-parameter density functional, Becke3LYP, in the prediction of the IR spectra of the nonionized glycine conformers was examined. We found that the DFT/Becke3LYP method with aug-cc-pVDZ basis set yields vibrational frequencies of the glycine conformers very similar to the MP2 results. Both DFT and MP2 results are in the excellent agreement with the experimental data.

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“…(See Fig. S12 75 Another weaker 2663 cm -1 band may be associated with the ν(O-D) bonded to Cu(II) ions. 76 The formation of a COOD group is also confirmed by three readily identified adsorption bands of COOD group at 1367 cm -1 , 1057 cm -1 and 667 cm -1 .…”

Section: X-ray Diffraction Patternmentioning

confidence: 99%

Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

et al. 2012

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Instability of most prototypical metal organic frameworks (MOFs) in the presence of moisture is always a limitation for industrial scale development. In this work, we examine the dissociation mechanism of microporous paddle wheel frameworks M(bdc)(ted) 0.5 [M=Cu, Zn, Ni, Co; bdc= 1,4-benzenedicarboxylate; ted= triethylenediamine] in controlled humidity environments. Combined in-situ IR spectroscopy, Raman, and Powder x-ray diffraction measurements show that the stability and modification of isostructual M(bdc)(ted) 0.5 compounds upon exposure to water vapor critically depend on the central metal ion. A hydrolysis reaction of water molecules with Cu-O-C is observed in the case of Cu(bdc)(ted) 0.5 . Displacement reactions of ted linkers by water molecules are identified with Zn(bdc)(ted) 0.5 and Co(bdc)(ted) 0.5 . In contrast, . Ni(bdc)(ted) 0.5 is less susceptible to reaction with water vapors than the other three compounds. In addition, the condensation of water vapors into the framework is necessary to initiate the dissociation reaction. These findings, supported by supported by first principles theoretical van der Waals density functional (vdW-DF) calculations of overall reaction enthalpies, provide the necessary information for determining operation conditions of this class of MOFs with paddle wheel secondary building units and guidance for developing more robust units.

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Infrared spectra of benzoic acid monomers and dimers in argon matrix

Cited by 114 publications

References 9 publications

Interaction of carboxylic acids with rutile TiO2(110): IR-investigations of terephthalic and benzoic acid adsorbed on a single crystal substrate

Interaction of carboxylic acids with rutile TiO2(110): IR-investigations of terephthalic and benzoic acid adsorbed on a single crystal substrate

Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers

Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

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