On the secondary structure of some acetonitrile vibrational bands

Loewenschuss, A.; Yellin, N.

doi:10.1016/0584-8539(75)80012-2

Cited by 76 publications

(29 citation statements)

References 9 publications

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“…There are two bands for pure AN, the CtN stretch (ν 2 ) at 2253 cm -1 and the band at 2293 cm -1 , which is the combination of the C-C stretch (ν 4 ) at 918 cm -1 and CH 3 deformation (ν 3 ) at 1375 cm -1 . 22 The shape of the IR CtN stretch for pure AN is obviously asymmetric, and a curve fitting analysis yields a secondary band at a lower wavenumber of 2249 cm -1 . Initially, this band was assigned to dimeric acetonitrile.…”

Section: Resultsmentioning

confidence: 99%

Vibrational Spectroscopic and Density Functional Studies on Ion Solvation and Association of Lithium Tetrafluorobrate in Acetonitrile

et al. 2004

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Vibrational spectroscopic studies have been carried out on solutions of LiBF 4 in acetonitrile as a function of concentrations of lithium salt. Great changes in the vibrational characteristics of CtN and C-C stretches were observed as a result of solvation. The solvation numbers of Li + determined from spectroscopic data are found to decrease from 3.2 to 1.4 with increasing concentration of the lithium salt. It is expected that the solvation number is 4 in the infinite diluted solution. Solvation structures of the lithium ion were suggested by density functional theory and the results were compared with the spectroscopic data. Changes of the ν 1 mode of BF 4 -with concentration of the salt were also analyzed, and the bands at 763, 771, and 780 cm -1 indicate the coexisting of free ion, contact ion pairs, and dimers. The structures of ion pairs in gas phase and in acetonitrile solutions were suggested on the basis of DFT calculations.

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Section: Resultsmentioning

confidence: 99%

Vibrational Spectroscopic and Density Functional Studies on Ion Solvation and Association of Lithium Tetrafluorobrate in Acetonitrile

et al. 2004

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“…In particular, the solvent, 41,43-45,47,48,50-52,59,60,62,63 temperature, 44,45,49 pressure, 32,51 electrostatic field, 55-57 or complexation 33,34,36-40,46,64,65 induced vibrational frequency shifts from a reference value and intensity changes of this normal mode have been the focus of many previous investigations. For example, the nitrile stretching band of acetonitrile (CH 3 CN), which is partly affected by a Fermi resonance 50,54 between this mode and the combination band of the CC stretch and the symmetric CH 3 bend, as well as a hot band (ν 2 + ν 8 – ν 8 ), 27-31,45,54 has been studied in the neat liquid, 42,44,45,49,51,54 under dilute conditions in a large number of solvents, 47,48,50,52,54 at air/liquid interfaces, 53,58 as well as in solid matrices. 55-57 While a theoretical model that can quantitatively predict the frequency shift of the C≡N stretching vibration for any ‘solvent’ condition is still lacking, 54 the corresponding frequency-solvent relationship is well understood at a semi-quantitative level.…”

Section: Site-specific Vibrational Probesmentioning

confidence: 99%

Site-Specific Spectroscopic Reporters of the Local Electric Field, Hydration, Structure, and Dynamics of Biomolecules

Waegele

Culik

Gai

2011

J. Phys. Chem. Lett.

152

181

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Elucidating the underlying molecular mechanisms of protein folding and function is a very exciting and active research area, but poses significant challenges. This is due in part to the fact that existing experimental techniques are incapable of capturing snapshots along the ‘reaction coordinate’ in question with both sufficient spatial and temporal resolutions. In this regard, recent years have seen increased interests and efforts in development and employment of site-specific probes to enhance the structural sensitivity of spectroscopic techniques in conformational and dynamical studies of biological molecules. In particular, the spectroscopic and chemical properties of nitriles, thiocyanates, and azides render these groups attractive for the interrogation of complex biochemical constructs and processes. Here, we review their signatures in vibrational, fluorescence and NMR spectra and their utility in the context of elucidating chemical structure and dynamics of protein and DNA molecules.

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“…Examination of the infrared (IR) spectrum of acetonitrile reveals that there is a shoulder band at 2249cm -1 close to the 2253 cm 1 band corresponding to the C-----N stretch frequency. The lower energy band has often been attributed to the presence of dimers in acetonitrile [21,22] and quantum mechanical calculations have been carried out to explain the small shift in frequency associated with the C~N stretch in the dimer [23]. However, recent work in this laboratory using mixtures of deuterated and protonated acetonitrile has shown that the shoulder band cannot be attributed to the presence of dimers [24].…”

Section: Static Dielectric Propertiesmentioning

confidence: 99%

The structure and dielectric properties of polar solvents

Fawcett

1995

Molecular Physics

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The properties of twenty polar solvents are considered with respect to their dielectric permittivities at very low and at optical frequencies. The estimation of the permittivity on the basis of continuum models using the molecular dipole moment and polarizability is discussed. This is compared with the results of a non-primitive model based on the mean spherical approximation. The role of chemical factors in the latter approach is emphasized.

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On the secondary structure of some acetonitrile vibrational bands

Cited by 76 publications

References 9 publications

Vibrational Spectroscopic and Density Functional Studies on Ion Solvation and Association of Lithium Tetrafluorobrate in Acetonitrile

Vibrational Spectroscopic and Density Functional Studies on Ion Solvation and Association of Lithium Tetrafluorobrate in Acetonitrile

Site-Specific Spectroscopic Reporters of the Local Electric Field, Hydration, Structure, and Dynamics of Biomolecules

The structure and dielectric properties of polar solvents

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