Systematics of the Infrared Spectral Properties of Hydrogen Bonding Systems: Frequency Shift, Half Width and Intensity

Huggins, Charles M.; Pimentel, George C.

doi:10.1021/j150546a004

Cited by 215 publications

(94 citation statements)

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“…Normally the frequency and bandwidth are linearly related to the red shift over a broad frequency range. 29,30 The red shift of the ν1 band is consistent with previous spectroscopic studies of CD3CN solutions containing AlCl3 and GaCl3. 16 The methyl group of acetonitrile is expected to form considerably strong hydrogen bonds with the chlorine atoms of InCl4…”

supporting

confidence: 90%

Variation in IR and Raman Spectra of CD₃CN upon Solvation of InCl₃in CD₃CN: Distinctive Blue Shifts, Coordination Number, Donor-Acceptor Interaction, and Solvated Species

2009

Bulletin of the Korean Chemical Society

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Notable blue shifts of the ν2 C≡N stretching, ν4 C-C stretching and ν8 CCN deformation bands of CD3CN are observed upon solvation of InCl3, resulting from the donor-acceptor interaction. The Raman spectrum in the ν2 region shows further details; at least two new bands emerge on the blue side of the ν2 band of free CD3CN, whose relative intensities vary with concentration, suggesting that there exist at least two different cationic species in the solution. The strong hydrogen bonds formed between the methyl group and InCl4− result in a large band appearing on the red side of the ν1 CD3 symmetric stretching band. The solvation number of InCl3, determined from the Raman intensities of the C≡N stretching bands for free and coordinated CD3CN, increases from ~1.5 to ~1.8 with decreasing concentration.

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confidence: 90%

Variation in IR and Raman Spectra of CD₃CN upon Solvation of InCl₃in CD₃CN: Distinctive Blue Shifts, Coordination Number, Donor-Acceptor Interaction, and Solvated Species

2009

Bulletin of the Korean Chemical Society

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“…55 it was seen for the 20-molecule water cage that Hbond topologies with similar energies gave similar IR spectra, whereas high-energy topologies gave very different spectra with notably OH frequencies shifted to higher wavenumbers. As is well known from the Badger-Bauer rule [60][61][62] (originally from studies of acids and alcohols in solutions and pure liquids in 1937), the OH stretching frequency of H2O depends on the strength of the H-bond: the greater the strength of the H-bond, the lower the OH frequency, and vice versa.…”

Section: Oh Stretchingmentioning

confidence: 99%

CH-Stretching Vibrational Trends in Natural Gas Hydrates Studied by Quantum-Chemical Computations

Liu

Ojamäe

2015

J. Phys. Chem. C

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Abstract:Vibrational Raman spectroscopy of hydrocarbon CH stretching vibrations is often used to study natural gas hydrates. In this work, CH stretching vibrational Raman spectra of hydrocarbon molecules (CH4, C2H6, C3H6, C3H8, C4H8, i-C4H10, and n-C4H10) encapsulated in the water cages (D, ID, T, P, H, and I) of the sI, sII, sH, and sK crystal phases are derived from quantum-chemical computations at the ωB97X-D/6-311++G(2d,2p) level of theory. The trends of CH stretching vibrational frequencies of hydrocarbon molecules in NGHs are found to follow the prediction by the "loose cage -tight cage" model: as the size of water cavity increases, the CH frequencies will first decrease and then increase until equal to that in gas phase. In the "tight cage" situation, the frequency will be greater than in the gas phase; in the "loose cage" situation, the frequency will be smaller or asymptotic to that in the gas phase. Furthermore, the OH stretching frequencies are sensitive to the H-bond configuration, and the varying strengths of H-bonds for different configurations are reflected by the frequency distribution in the corresponding sub-spectra.

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“…Hydrogenbonding by pyrrole itself has been the subject of a number of studies. Infrared spectroscopy (16,17) has been used to show that pyrrole interacts in Can (Meen = (CH,),N.C,H,.NH,) in which there are two monodentate P-diketonate ligands whose noncoordinated oxygens are each hydrogenbonded to an NH, group of the diamine (24). The n.m.r.…”

Section: Structural Discussionmentioning

confidence: 99%

Coordination Compounds of Indium. Part XXX. Pyrrole Complexes of Indium(III) and Dimethylindium(III)

Chung¹,

Tuck²

1975

Can. J. Chem.

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Preparative and spectroscopic studies show that the interaction of 2-formylpyrrole, C4H4N. CHO, and 2-acetylpyrrole, C4H4N·COCH3 (= HL), with In(III) may involve the organic base as either a bidentate organic anion ligand to give InL3 complexes, (L = 2-acetylpyrrolate only) or as a neutral monodentate species to form InCl3·3HL. The spectroscopic and kinetic properties of the organometallic derivatives Me2InL are also discussed. The polarographic reduction of InL3 (L = 2-acetylpyrrole anion) involves three one-electron reduction steps.

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Systematics of the Infrared Spectral Properties of Hydrogen Bonding Systems: Frequency Shift, Half Width and Intensity

Cited by 215 publications

References 0 publications

Variation in IR and Raman Spectra of CD₃CN upon Solvation of InCl₃in CD₃CN: Distinctive Blue Shifts, Coordination Number, Donor-Acceptor Interaction, and Solvated Species

Variation in IR and Raman Spectra of CD₃CN upon Solvation of InCl₃in CD₃CN: Distinctive Blue Shifts, Coordination Number, Donor-Acceptor Interaction, and Solvated Species

CH-Stretching Vibrational Trends in Natural Gas Hydrates Studied by Quantum-Chemical Computations

Coordination Compounds of Indium. Part XXX. Pyrrole Complexes of Indium(III) and Dimethylindium(III)

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Systematics of the Infrared Spectral Properties of Hydrogen Bonding Systems: Frequency Shift, Half Width and Intensity

Cited by 215 publications

References 0 publications

Variation in IR and Raman Spectra of CD3CN upon Solvation of InCl3in CD3CN: Distinctive Blue Shifts, Coordination Number, Donor-Acceptor Interaction, and Solvated Species

Variation in IR and Raman Spectra of CD3CN upon Solvation of InCl3in CD3CN: Distinctive Blue Shifts, Coordination Number, Donor-Acceptor Interaction, and Solvated Species

CH-Stretching Vibrational Trends in Natural Gas Hydrates Studied by Quantum-Chemical Computations

Coordination Compounds of Indium. Part XXX. Pyrrole Complexes of Indium(III) and Dimethylindium(III)

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Variation in IR and Raman Spectra of CD₃CN upon Solvation of InCl₃in CD₃CN: Distinctive Blue Shifts, Coordination Number, Donor-Acceptor Interaction, and Solvated Species

Variation in IR and Raman Spectra of CD₃CN upon Solvation of InCl₃in CD₃CN: Distinctive Blue Shifts, Coordination Number, Donor-Acceptor Interaction, and Solvated Species