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

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About: Stucture and conformational properties of bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O-OC(O)OCF3. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 a DFT method. 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 a DFT method. (en)
Title	Stucture and conformational properties of bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O-OC(O)OCF3. Stucture and conformational properties of bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O-OC(O)OCF3. (en)
skos:prefLabel	Stucture and conformational properties of bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O-OC(O)OCF3. Stucture and conformational properties of bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O-OC(O)OCF3. (en)
skos:notation	RIV/61388980:_____/03:50033030!RIV/2004/AV0/A50004/N
http://linked.open.../vavai/riv/strany	847;851
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA4032803), Z(AV0Z4032918)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Hnyk, Drahomír Macháček, Jan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav anorganické chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	629359
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/03:50033030
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular-structure; peroxide; peroxynitrate (en)
http://linked.open.../riv/klicoveSlovo	molecular-structure peroxide peroxynitrate
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[91E8EB46DD9A]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Preparation and Characterization of the Iron-Based Magnetic Nanocomposites (Fe2O3/SiO2: Y3Fe5O12/SiO2)
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	107
http://linked.open...iv/tvurceVysledku	Macháček, Jan Hnyk, Drahomír Willner, H. Argüello, G. A. Oberhammer, H.
http://linked.open...n/vavai/riv/zamer	Synthesis and structure of novel (inorganic) compounds, clusters and composites; mechanisms of conversion and transfer in systems involving inorganic substance
issn	1089-5639
number of pages	5 (xsd:int)

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