Rotational spectrum and internal dynamics of tetrahydrofuran-krypton

Qian Gou; Gang Feng; Luca Evangelisti; Assimo Maris; Marianna Marchini; Biagio Velino; Walther Caminati

doi:10.1002/cphc.201100673

Rotational spectrum and internal dynamics of tetrahydrofuran-krypton

Chemphyschem. 2012 Jan 16;13(1):221-5. doi: 10.1002/cphc.201100673. Epub 2011 Nov 23.

Authors

Qian Gou¹, Gang Feng, Luca Evangelisti, Assimo Maris, Marianna Marchini, Biagio Velino, Walther Caminati

Affiliation

¹ Department of Chemistry, University of Bologna, Via Selmi 2, I-40126 Bologna, Italy.

PMID: 22109993
DOI: 10.1002/cphc.201100673

Abstract

The rotational spectrum of the tetrahydrofuran-krypton van der Waals complex has been investigated by pulsed-jet Fourier transform microwave spectroscopy. The spectra of the (84)Kr and (86)Kr isotopologues have been assigned and the krypton atom is located nearly over the oxygen atom, almost perpendicular to the COC plane. Each rotational transition is split into two component lines due to, according to the observed Coriolis coupling term between the tunneling states, the residual pseudorotational effects of the ring in the complex. The splitting between the two vibrational sublevels is 87.462(2) and 87.062(2) MHz for the (84)Kr and (86)Kr isotopologues, respectively. These splittings have been used to determine the barrier to inversion, B(2) = 67 cm(-1). The dissociation energy has been estimated to be 3.7 kJ mol(-1) from centrifugal distortion effects.