Infrared spectroscopy of the tert-butyl cation in the gas phase

Gary E. Douberly, Allen M. Ricks, Brian W. Ticknor, Paul V.R. Schleyer, Michael A. Duncan

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

We report the first observation of the infrared spectrum of the free tert-butyl cation in the gas phase. This ion is produced in a pulsed supersonic expansion equipped with a pulsed electrical discharge. C4H9+ is detected with a time-of-flight mass spectrometer. Its infrared spectrum is recorded using infrared photodissociation spectroscopy and the method of rare gas tagging with argon. For this, the C4H9+Ar complex is produced, mass selected, and studied with resonance-enhanced IR photodissociation spectroscopy using a tunable optical parametric oscillator laser system. Ab initio computations are employed at the MP2(fc)/6-311+G(2d,2p) level for various isomeric structures of C4H9+ and C4H9+Ar, and for various configurations of the tert-butyl cation, to elucidate the spectra. We find that argon has a negligible effect on the IR spectra and that the patterns in the spectrum are consistent only with the tert-butyl cation in a C1 or Cs configuration.

Original languageEnglish
Pages (from-to)13782-13783
Number of pages2
JournalJournal of the American Chemical Society
Volume129
Issue number45
DOIs
StatePublished - Nov 14 2007
Externally publishedYes

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