The vibrational spectra of benzene derivatives—I

Green, J.H.S.; Kynaston, W.; Lindsey, A. S.

doi:10.1016/0371-1951(61)80103-3

Cited by 164 publications

(40 citation statements)

References 31 publications

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“…56 Our power spectra exhibit peaks in this region at 500 cm 59,60 We take this agreement to be strong confirming evidence that the non-bonded approach captures essential aspects of the forces governing MOF structure. In addition to these vibrations, a strong band near 40 cm -1 is seen (Figure 8) that involves phenyl C and H atoms.…”

Section: Energetic Validationsupporting

confidence: 70%

Stress-Induced Chemical Detection Using Flexible Metal−Organic Frameworks

et al. 2008

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In this work we demonstrate the concept of stress-induced chemical detection using metalorganic frameworks (MOFs) by integrating a thin film of the MOF HKUST-1 with a microcantilever surface. The results show that the energy of molecular adsorption, which causes slight distortions in the MOF crystal structure, can be efficiently converted to mechanical energy to create a highly responsive, reversible, and selective sensor. This sensor responds to water, methanol, and ethanol vapors, but yields no response to either N 2 or O 2 . The magnitude of the signal, which is measured by a built-in piezoresistor, is correlated with the concentration and can be fitted to a Langmuir isotherm. Furthermore, we show that the hydration state of the MOF layer can be used to impart selectivity to CO 2 . We also report the first use of surface-enhanced Raman spectroscopy to characterize the structure of a MOF film. We conclude that the synthetic versatility of these nanoporous materials holds great promise for creating recognition chemistries to enable selective detection of a wide range of analytes. A force field model is described that successfully predicts changes in MOF properties and the uptake of gases. This model is used to predict adsorption isotherms for a number of representative compounds, including explosives, nerve agents, volatile organic compounds, and polyaromatic hydrocarbons. The results show that, as a result of relatively large heats of adsorption (> 20 kcal mol -1 ) in most cases, we expect an onset of adsorption by MOF as low as 10 -6 kPa, suggesting the potential to detect compounds such as RDX at levels as low as 10 ppb at atmospheric pressure.

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Section: Energetic Validationsupporting

confidence: 70%

Stress-Induced Chemical Detection Using Flexible Metal−Organic Frameworks

et al. 2008

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“…The IRMPD spectrum contained multiple bands, which were assigned on the basis of comparisons with the spectrum of sodium benzoate in the NIST database (Figure 4a), and with spectra generated using DFT (Figure 4b, c, vide infra). The comparison with sodium benzoate [62] and the IRMPD spectrum shows a near perfect agreement with six different peaks corresponding to the CϭC aromatic stretch at 1597, the asym and sym stretches of the carboxylate at 1551 and 1419, the CO 2 bend at 849, and the out of plane deformations at 711 and 684 cm Ϫ1 (Table 3) [9,11,13]. The asym and sym frequencies measured at 1551 cm Ϫ1 and 1419 cm…”

mentioning

confidence: 56%

“…Computed harmonic frequencies are unscaled. [1,2,4,61], suggesting that the ligands are more weakly bound in the gas phase, since the ⌬ asym-sym tends to vary inversely with metal-carboxylate binding strength [13].…”

Section: Infrared Multiple Photon Dissociation (Irmpd)mentioning

confidence: 99%

Variable denticity in carboxylate binding to the uranyl coordination complexes

Groenewold

Jong

Stipdonk

2010

J. Am. Soc. Mass Spectrom.

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Tris-carboxylate complexes of uranyl [UO 2 ] 2ϩ with acetate and benzoate were generated using electrospray ionization mass spectrometry, and then isolated in a Fourier transform ion cyclotron resonance mass spectrometer. Wavelength-selective infrared multiple photon dissociation (IRMPD) of the tris-acetato uranyl anion resulted in a redox elimination of an acetate radical, which was used to generate an IR spectrum that consisted of six prominent absorption bands. These were interpreted with the aid of density functional theory calculations in terms of symmetric and antisymmetric ϪCO 2 stretches of the monodentate and bidentate acetate, CH 3 bending and umbrella vibrations, and a uranyl O-U-O asymmetric stretch. The comparison of the calculated and measured IR spectra indicated that the predominant conformer of the tris-acetate complex contained two acetate ligands bound in a bidentate fashion, while the third acetate was monodentate. In similar fashion, the tris-benzoate uranyl anion was formed and photodissociated by loss of a benzoate radical, enabling measurement of the infrared spectrum that was in close agreement with that calculated for a structure containing one monodentate and two bidentate benzoate ligands.

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“…The vibrational modes of the nitro group are the NC^ symmetrical stretching and deformation, the torsion about the C-N bond, the asymmetrical stretch ing and in-plane rocking of the group and the out-ofplane rocking. The NC^ stretching modes have been previously assigned in nitroacetanilides (59) and nitrobenzene (29,59,71). They are easily identified by their strong intensity.…”

Section: _lmentioning

confidence: 96%

“…Green et aJ^. (29) Table 16 for the planar NOg rocking mode and it is not certain which is the correct assignment.…”

Section: _lmentioning

confidence: 99%