Microwave spectrum and structure of CF3OOCl |
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Authors: | JR Durig YS Li DD DesMarteau |
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Institution: | Department of Chemistry, University of South Carolina, Columbia, South Carolina 29208 U.S.A.;Department of Chemistry, Kansas State University, Manhattan, Kansas 66506 U.S.A. |
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Abstract: | The microwave spectrum of chloroperoxytrifluoromethane has been recorded from 12.5 to 40.0 GHz. Only a-type transitions were observed. The R-branch assignments have been made for both the CF3OO35C1 and CF3OO37Cl species for the ground vibrational state. The rotational constants are: A=4808± 12, B=1318.55±0.02, C=1278.28±0.02 MHz for the 35CI species, and A=4748±300,B=1285.28±0.96, C=1246.80±0.96 MHz for the 37Cl species. From a diagnostic least-squares adjustment to fit the six rotational constants the following structural parameters were obtained: r(C-0)=1.377±0.03 Å, r(O-O)=1.445± 0.049 Å, r(Cl-O)=1.69±0.04 Å, ∠COO=108.1±4.2°, ∠ClOOC=99.5±2.0°, and ∠tilt = 6.0±0.9° with reasonable assumptions for the three other structural parameters. The relatively large uncertainty in these structural parameters results from the large uncertainty in the A rotational constants. These parameters are compared to the corresponding ones in some other peroxides. The quadrupole coupling constants have been obtained and are discussed. |
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