About: Gas-phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by ab initio Calculations.

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About: Gas-phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by ab initio Calculations. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Low pressure pyrolysis at 600 K of bis(fluoroformyl) peroxide, FC(O)OOC(O)F, yields the fluorocarboxyl radical, FCO2, in a concentration high enough to allow its detection by millimeter wave and infrared spectroscopy. The radical was first identified from its high resolution infrared spectrum obtained using a Fourier transform infrared interferometer. Observation and identification of its millimeter wave (MMW) spectrum were made possible by reliable ab initio calculations at the level of open-shell coupled cluster theory using large basis sets. The excellent agreement between the experimental and theoretical results confirms the structure of the FCO2 radical and the efficiency of the synthesis. The analysis of the MMW spectrum has given a set of ground state parameters including rotational, quartic centrifugal distortion, fine and hyperfine constants. Low pressure pyrolysis at 600 K of bis(fluoroformyl) peroxide, FC(O)OOC(O)F, yields the fluorocarboxyl radical, FCO2, in a concentration high enough to allow its detection by millimeter wave and infrared spectroscopy. The radical was first identified from its high resolution infrared spectrum obtained using a Fourier transform infrared interferometer. Observation and identification of its millimeter wave (MMW) spectrum were made possible by reliable ab initio calculations at the level of open-shell coupled cluster theory using large basis sets. The excellent agreement between the experimental and theoretical results confirms the structure of the FCO2 radical and the efficiency of the synthesis. The analysis of the MMW spectrum has given a set of ground state parameters including rotational, quartic centrifugal distortion, fine and hyperfine constants. (en)
Title	Gas-phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by ab initio Calculations. Gas-phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by ab initio Calculations. (en)
skos:prefLabel	Gas-phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by ab initio Calculations. Gas-phase Detection of the FCO2 Radical by Millimeter Wave and High Resolution Infrared Spectroscopy Assisted by ab initio Calculations. (en)
skos:notation	RIV/61388955:_____/03:54030029!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	1214;1220
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA3040101), P(OC 715.50), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Zelinger, Zdeněk
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 fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	608003
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030029
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	coupled-cluster method; correlated molecular calculations; Gaussian-basis sets (en)
http://linked.open.../riv/klicoveSlovo	correlated molecular calculations Gaussian-basis sets coupled-cluster method
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[207EBDAD7C59]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	11 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Physical and chemical modelling of secondary pollutants production and propagation in urban and rural areas http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20715.50
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	118
http://linked.open...iv/tvurceVysledku	Zelinger, Zdeněk Willner, H. Thiel, W. Bürger, H. Dréan, P. Bogey, M. Walters, A. Breidung, J. Ahsen von, S. Moreno, J. R. A. Pernice, H.
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	0021-9606
number of pages	7 (xsd:int)

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