Structure and dynamics of solid CCl4 matrices doped with acetonitrile

Deiseroth, H. J.; Popp, Sebastian; Kollhoff, H.; Langel, Walter; Knözinger, Erich

doi:10.1016/0022-2860(88)80139-x

Cited by 7 publications

(6 citation statements)

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“…(1.215 ±0.015 Å) C2H4 (1.34 ±0.015 Å), CH3CHO (1.540 ± 0.015 Å) [35]; o-benzyne (1.24 ±0.02 Å) [36] Whilst X-ray and neutron diffraction techniques are the method of choice for obtaining high quality structural data in the solid state, they are of more limited use for the study of matrix isolated species, but have been extensively used to study the structures of the pure hosts [37][38][39][40] including at high pressure [41]. Of more relevance to matrix isolation are those experiments involving rapidly vapour deposited matrix gases with and without dopants [42][43][44][45][46][47][48][49][50][51][52] and monitoring the growth of argon on graphite [53]. 8 Neutron diffraction scattering can provide both diffraction and spectroscopic (INS) data from the same sample [44], and inelastic neutron scattering was reviewed in 1992 [54].…”

Section: Matrix Isolationmentioning

confidence: 99%

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The application of synchrotron radiation and in particular X-ray absorption spectroscopy to matrix isolated species

Young

2014

Coordination Chemistry Reviews

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This review provides comprehensive coverage of the application of X-ray absorption spectroscopy (XAS, XAFS, EXAFS, XANES) to matrix isolated species. As X-ray absorption spectroscopy provides structural data without the need for long range order it has been applied to a large number of systems to yield unique structural data about both the matrix isolated species, and their interactions with the matrix host. To put the work into perspective there is a tutorial introduction to the theoretical background of X-ray absorption spectroscopy, data content, processing and analysis. In addition there is brief coverage of the use of other synchrotron radiation techniques for the study of matrix isolated species, and a consideration of future perspectives.

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Section: Matrix Isolationmentioning

confidence: 99%

“…Figure46. Sm L3 absorption edge spectra of Sm clusters isolated in solid Ne[158] solid Ar[155] and solid Kr[158].…”

mentioning

confidence: 99%

The application of synchrotron radiation and in particular X-ray absorption spectroscopy to matrix isolated species

Young

2014

Coordination Chemistry Reviews

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“…The acetonitrile dimer has been the subject of a variety of previous studies, both theoretical 13–22 and experimental 23–35. The computational studies have used a number of theoretical models, varying from complete neglect of differential overlap (CNDO)/force 14, through restricted Hartree–Fock 13, 15, 16, 18, 19, 21, 22 and density functional theory (B3LYP) 22 to second‐ and fourth‐order Møller–Plesset perturbation theory (MP2 16–22 and MP4 22), and with basis sets ranging in size from 3‐21G 15, 16 to 6‐311++G(2d,2p) 22.…”

Section: Introductionmentioning

confidence: 99%

“…Infrared 23–26, 28, 30–34, far infrared 24, 26, 29, 31, Raman 27, and inelastic neutron scattering experiments 29, 31 have been carried out on acetonitrile trapped in argon 23, 24, 26, 27, 29–31, 33, krypton 26, 27, xenon 26, and nitrogen 24, 28, 30 matrices. Most of the data have been interpreted in terms of the presence of a dimer of C 2h symmetry, although the centrosymmetric nature of the dimer was challenged by Pacansky and Coufal 25, and Dessent et al presented some evidence in support of a collinear species 35.…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculations of the structural, energetic, and vibrational properties of some hydrogen bonded and van der Waals dimers. Part 4. The acetonitrile dimer

Ford

Glasser

2001

Int J of Quantum Chemistry

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ABSTRACT:The structures, interaction energies, Mulliken atomic charges, and vibrational spectra of five dimers of acetonitrile, CH 3 CN, have been determined by means of ab initio molecular orbital theory, at the second order level of Møller-Plesset perturbation theory, using the 6-31++G(d,p) split-valence polarized basis set, augmented with diffuse functions. The structural features of the dimers are discussed, as well as their respective interaction energies, which have been corrected for basis set superposition error by the full counterpoise technique of Boys and Bernardi. The atomic charge reorganizations resulting from dimerization have also been discussed. The vibrational wavenumbers and infrared intensities of each dimer have been computed and, in the case of the most probable dimer, they have been used to determine the wavenumber shifts relative to the corresponding modes of the monomer. The shifts have been compared with those in the infrared and Raman spectra of acetonitrile molecules trapped in cryogenic matrices, previously reported in the literature. The computed and experimental results support the conclusion that the favored dimer structure is a centrosymmetric cyclic species of C 2h symmetry, stabilized by two weak CH· · ·N hydrogen bonds.

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“…Acetonitrile is a commonly used organic solvent, and hence, it has been extensively explored by various experimental and theoretical methods. − In particular, vibrational spectroscopy appears to be very useful in studies on molecular structure, intra- and intermolecular interactions, and dynamics of nitriles in different states and molecular environments. ,,,,− A band due to the stretching vibration of the nitrile group (νCN) is located in the region of a spectrum free from the other spectral features (∼2250 cm –1 ) and does not overlap with the bands from DNA or proteins. − In addition, the position and shape of this band in the infrared (IR) and Raman spectra are sensitive to the specific local environment. For this reason, the nitrile group is a very good vibrational probe of changes in biological systems.…”

Section: Introductionmentioning

confidence: 99%

Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH₃CN, CD₃CN, and CCl₃CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations

et al. 2019

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The νCN band (νCN) is a sensitive probe of the state of molecules with nitrile groups. Hence, physicochemical properties of acetonitrile and its derivatives have been frequently investigated by means of vibrational (IR and Raman) spectroscopy. Near-infrared (NIR) spectroscopy combined with high-level quantum mechanical calculations offers deeper physical insight into the structure of liquid nitriles not available from the fundamental region. This results from unique information provided by the overtones of νCN. Here, we report an application of anharmonic vibrational calculations coupled with IR, NIR, and Raman spectroscopy for investigation of the structure of CH 3 CN, CD 3 CN, and CCl 3 CN in the liquid phase. The computational part was based on generalized vibrational second-order perturbation theory (GVPT2) applied on the density function theory (B3LYP, M06-2X, and B2PLYP) level to monomers as well as linear and cyclic dimers. The obtained data were refined by counterpoise-corrected MP2 calculations to mimic the aggregation in the liquid state. Our results evidence that the intensity variations between the fundamental, first and second overtones of the νCN band depend on the symmetry of aggregated species. The symmetry of the cyclic dimers in liquid nitriles was elucidated from the relative intensity of the 2νCN band. This work advances our understanding of the vibrational spectra of acetonitrile and its derivatives by providing detailed band assignment of IR, NIR, and Raman spectra. For the first time, we reported the position of the first and second overtones of the nitrile group.

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Structure and dynamics of solid CCl4 matrices doped with acetonitrile

Cited by 7 publications

References 6 publications

The application of synchrotron radiation and in particular X-ray absorption spectroscopy to matrix isolated species

The application of synchrotron radiation and in particular X-ray absorption spectroscopy to matrix isolated species

Ab initio calculations of the structural, energetic, and vibrational properties of some hydrogen bonded and van der Waals dimers. Part 4. The acetonitrile dimer

Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH₃CN, CD₃CN, and CCl₃CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations

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Structure and dynamics of solid CCl4 matrices doped with acetonitrile

Cited by 7 publications

References 6 publications

The application of synchrotron radiation and in particular X-ray absorption spectroscopy to matrix isolated species

The application of synchrotron radiation and in particular X-ray absorption spectroscopy to matrix isolated species

Ab initio calculations of the structural, energetic, and vibrational properties of some hydrogen bonded and van der Waals dimers. Part 4. The acetonitrile dimer

Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH3CN, CD3CN, and CCl3CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations

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Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH₃CN, CD₃CN, and CCl₃CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations