Stucture and conformational properties of bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O-OC(O)OCF3.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F03%3A50033030" target="_blank" >RIV/61388980:_____/03:50033030 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Stucture and conformational properties of bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O-OC(O)OCF3.
Original language description
The molecular structure of free bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O-OC(O)OCF3, was investigated by the concerted use of gas electron diffraction and theoretical calculations of various quantities (geometry, energy, vibrational; frequencies,C-13 NMR chemical shifts). This combined approach justified the assumption that the syn-syn-syn-syn structure with C-2 overall symmetry (both CF3 groups synperiplanar to the respective C=O bonds,and both C=O bonds synperiplanar to the O-O bond) is the only observable conformer in the vapor of the title compound. The molecule possesses a skew structure with a dihedral angle of tau(C-O-O-C) = 87.1(21)degrees. This narrow angle and the short O-O bond, 1.403(19) Angstrom, are reproduced satisfactorily by aDFT method.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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Project
<a href="/en/project/IAA4032803" target="_blank" >IAA4032803: Preparation and Characterization of the Iron-Based Magnetic Nanocomposites (Fe2O3/SiO2: Y3Fe5O12/SiO2)</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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