2004
DOI: 10.1021/ic049210t
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Structural and Conformational Properties of Fluoroformic Acid Anhydride, FC(O)OC(O)F

Abstract: The conformational properties and geometric structures of fluoroformic acid anhydride, FC(O)OC(O)F, have been studied by vibrational spectroscopy, gas electron diffraction (GED), single-crystal X-ray diffraction, and quantum chemical calculations (HF, MP2, and B3LYP methods with 6-31G* and B3LYP/6-311+G* basis sets). Satellite bands in the IR matrix spectra, which increase in intensity when the matrix gas mixture is heated prior to deposition as a matrix, indicate the presence of two conformers at room tempera… Show more

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Cited by 7 publications
(9 citation statements)
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“…We show in Figure an example of crystal structure in which the molecules of fluoroformic acid anhydride (DALJAC) are held together by carbonyl···carbonyl contacts as the only intermolecular interaction. In such a crystal structure, we found O···C contacts as short as 2.81 Å, i.e.…”
Section: Structural Analysismentioning
confidence: 99%
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“…We show in Figure an example of crystal structure in which the molecules of fluoroformic acid anhydride (DALJAC) are held together by carbonyl···carbonyl contacts as the only intermolecular interaction. In such a crystal structure, we found O···C contacts as short as 2.81 Å, i.e.…”
Section: Structural Analysismentioning
confidence: 99%
“…On the other hand, when the donor is an O atom in the form of a carbonyl group, the approach angle CO•••C is more variable with a random distribution of values between 80 and 180°, in good agreement with previous reports on carbonyl−carbonyl interactions. 13 We show in Figure 2 an example of crystal structure in which the molecules of fluoroformic acid anhydride (DALJAC) 23 are held together by carbonyl•••carbonyl contacts as the only intermolecular interaction. In such a crystal structure, we found O•••C contacts as short as 2.81 Å, i.e.…”
Section: ■ Structural Analysismentioning
confidence: 99%
“…The expected products besides the anhydride are those shown in reactions (9)- (14), which correspond to termination steps:…”
Section: Synthesis Methodsmentioning
confidence: 99%
“…The values of n s and n as C5 5O for the s-a-s and s-s-a rotamers (1936-1916 and 1956-1900 cm À1 respectively) are enclosed within the values belonging to the s-s-s rotamer (1968-1886 cm À1 ), so a theoretical analysis of the spectra foresees a relatively wide and noisy asymmetric C5 5O stretching when more than one rotamer is present in the sample. Inspection of the figure in the carbonyl region shows these features in the experimental and simulated [14]. Numbering of atoms follows from Fig.…”
Section: Calculationsmentioning
confidence: 96%
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