Vibrational spectra and structure of perfluorovinyldifluoroborane and perfluorovinyldichloroborane

Durig, J. R.; Stampf, E. J.; Odom, J. D.; Kalasinsky, V. F.

doi:10.1021/ic50177a045

Cited by 12 publications

(4 citation statements)

References 6 publications

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“…An example of a small portion of the recorded spectrum for the main isotopic species of isomer I is given in Figure 2. All the retrieved transition frequencies have been fitted using Pickett's SPFIT program [40] within the semi-rigid Watson's Hamiltonian (S reduction; III l representation) [41]. For all the isotopologues investigated, the experimental spectroscopic parameters are collected in Table 2 where, as already mentioned, they are compared-for the main isotopic species-with the corresponding theoretical values (see Section 3.2).…”

Section: Rotational Spectroscopy Investigationmentioning

confidence: 99%

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

et al. 2020

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The most stable isomer of the 1:1 complex formed by 2,2,2-trifluoroacetophenone and water has been characterized by combining rotational spectroscopy in supersonic expansion and state-of-the-art quantum-chemical computations. In the observed isomer, water plays the double role of proton donor and acceptor, thus forming a seven-membered ring with 2,2,2-trifluoroacetophenone. Accurate intermolecular parameters featuring one classical O-H···O hydrogen bond and one weak C-H···O hydrogen bond have been determined by means of a semi-experimental approach for equilibrium structure. Furthermore, insights on the nature of the established non-covalent interactions have been unveiled by means of different bond analyses. The comparison with the analogous complex formed by acetophenone with water points out the remarkable role played by fluorine atoms in tuning non-covalent interactions.

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Section: Rotational Spectroscopy Investigationmentioning

confidence: 99%

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

et al. 2020

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“…The C-C stretching and deformation vibrations will be located in 1000-1300 cm -1 and 700-850 cm -1 regions, respectively. However, as mixing is expected to be important, some of these designations may be greatly arbitrary [13].…”

Section: (I) Frequency Changesmentioning

confidence: 99%

“…vibrations [13]. Table 1 shows the 1370/1300 cm -1 peak intensities ratio for the studied systems under different conditions.…”

Section: (I) Frequency Changesmentioning

confidence: 99%

Structure and conformation analysis on perfluorodecanoic acid and its lithium, sodium and ammonium salts as studied by Raman spectroscopy

Costa

Santos

1983

Colloid & Polymer Sci

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Raman spectroscopy is shown to be a useful method for structure and conformation analysis in fluorinated surfactants (perfluoro decanoic acid and its lithium, sodium and ammonium salts). The most sensitive part of the spectra in this respect is formed by the frequency changes occurring in the 1400-1700 cm-I region and the changes in the relative intensity of some bands associated either with C-F or c-C stretching vibrations. The successive increase in the degree of disorder at transitions into liquid crystalline and micellar phases can be seen from a decrease in the 1370/1300 cm -~ intensity ratio.

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“…The preparation and characterization of a number of perfluorovinylboranes have been reported previously.9 '12 Vibrational spectra have been measured for perfluorovinyldifluoroborane and perfluorovinyldichloroborane,9,10,13 and the data are consistent with planar structures for these two compounds. 13 Nuclear magnetic resonance spectra of some perfluorovinylboranes have also been reported, 11 and the complexity of the spectrum for tris(perfluorovinyl)borane was attributed to long-range spin-spin coupling between fluorine atoms in separate perfluorovinyl groups. Since only limited infrared data9 have been presented for tris (perfluorovinyl) borane and no structural data have appeared, we have undertaken a detailed infrared and Raman study of this compound with particular emphasis upon the conformational aspects of the problem.…”

Section: Introductionmentioning

confidence: 99%

Vibrational spectra and conformations of tris(perfluorovinyl)borane

Odom¹,

Stampf²,

Durig³

et al. 1978

J. Phys. Chem.

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The infrared spectra (3000-200 cm'1) of gaseous and solid tris (perfluorovinyl) borane and the Raman spectra (300-100 cm'1) for all three physical states have been recorded. Spectral changes that occur upon solidification indicate the presence of two conformers in the fluid phases. Since there are no apparent exclusions between the infrared and Raman spectra, a planar C3h conformation can be ruled out as a possibility. A detailed vibrational assignment is proposed for the more stable form on the basis of C3 molecular symmetry. A variable temperature study failed to give an energy difference between the two conformers apparently because of the tendency of the sample to form a glass.

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Vibrational spectra and structure of perfluorovinyldifluoroborane and perfluorovinyldichloroborane

Cited by 12 publications

References 6 publications

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

Structure and conformation analysis on perfluorodecanoic acid and its lithium, sodium and ammonium salts as studied by Raman spectroscopy

Vibrational spectra and conformations of tris(perfluorovinyl)borane

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