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Article

Gas-Phase Structure, Conformation, and Sulfur 2p Photoelectron Spectroscopy of Pentafluorosulfur Fluorosulfonate, SF₅OSO₂F

Christiane Leibold,^† Heinz Oberhammer,*^† T. Darrah Thomas,^‡ Leif J. Saethre,^§ Rolf Winter, and Gary L. Gard

Institut fr Physikalische und Theoretische Chemie, Universitt Tbingen, 72076 Tbingen, Germany, Department of Chemistry, Portland State University, Portland, Oregon 97207, Department of Chemistry, Oregon State University, Corvallis, Oregon 97331, and Department of Chemistry, University of Bergen, NO-5007 Bergen, Norway

Inorg. Chem., 2004, 43 (13), pp 3942–3947

DOI: 10.1021/ic035439h

Publication Date (Web): May 19, 2004

†

Universität Tübingen.

Author to whom correspondence should be addressed. E-mail: heinz. oberhammer@uni-tuebingen.de.

‡

Oregon State University. E-mail: Darrah.Thomas@orst.edu.

University of Bergen. E-mail: Leif.Saethre@kj.uib.no.

Portland State University.

E-mail: gardg@pdx.edu.

Abstract

The structure of SF₅OSO₂F has been investigated using gas-phase electron diffraction and quantum-chemical calculations. It is found to exist primarily in the gauche form (SF₅ group gauche relative to the S−F bond of the SO₂F group with phi (S−O−S−F = 71(7)°). A small contribution of the trans conformer cannot be excluded. Photoelectron spectroscopy gives ionization energies for the sulfur 2p electrons that reflect the relative electronegativities of fluorine and oxygen. The widths of the peaks in the photoelectron spectra indicate that there is considerable vibrational excitation associated with the core ionization of the sulfur atoms.