Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

Poster session, H18 131Microwave spectra and molecular geometry of the fluoroformyloxylradical isotopologuesJan Koucký 1 , Patrik Kania 1 , Tereza Uhlíková 1 , Helmut Beckers 2 , Helge Willner 2 ,and Štěpán Urban 11 Institute of Chemical Technology, Prague, Faculty of Chemical Engineering,Department of Analytical Chemistry, Technická 5, 166 28, Prague 6, Czech Republicjan.koucky@vscht.cz2 Bergische Universität Wuppertal, FB C, Anorganische Chemie, Gaußstr. 20, 42119,Wuppertal, GermanyKoucky J.Kania P.Urban S.Uhlíková T.Beckers H.Willner H.The rotational spectra of the free FC 16 O 18 O· radical measured at the Prague millimetrewavespectrometer are presented in this study. A set of rotational constants, centrifugaldistortion constants, fine and hyperfine interaction constants including some offdiagonalparameters were calculated from the measured 187 rotational transitionsobserved in the frequency range 160-177 GHz and 256-269 GHz. Together with thepreviously obtained results 1,2 the “substitution” molecular geometry of the radical wasevaluated (bond lengths FC and CO are 1.31 Å and 1.24 Å respectively, FCO angle120.1°). With the help of ab initio calculations, the mutual ratios of the parameters ofthe corresponding radical isotopologues experimental and theoretical data werecalculated. Furthermore the derivation of the “semi-empirical” equilibrium geometrybased on the mentioned mutual ratios was carried out.The measurements and assignments of the FC 16 O 18 O· radical transitions and theexperimental fluoroformyloxyl radical geometry derivation have been performed for thevery first time.References[1] L. Kolesniková, J. Varga, H. Beckers, M. Šimečková, Z. Zelinger, L. NováStříteská, P. Kania, H. Willner, and Š. Urban, J. Chem. Phys. 128, 224302 (2008).[2] J. Koucký, L. Kolesniková, T. Uhlíková, J. Varga, P. Kania H. Beckers, H. Willner,and Š. Urban, J. Chem. Phys. 136, 094309 (2012).