Microwave spectroscopic and ab initio studies of the hydrogen-bonded trimethylamine–hydrogen sulfide complex

Michael J. Tubergen; Jonathan E. Flad; Janet E. Del Bene

doi:10.1063/1.474619

journal article Aug 15, 1997

Microwave spectroscopic and ab initio studies of the hydrogen-bonded trimethylamine–hydrogen sulfide complex

Michael J. Tubergen Jonathan E. Flad Janet E. Del Bene

The Journal of Chemical Physics Vol. 107 No. 7 pp. 2227-2231 · AIP Publishing

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Abstract

Rotational spectra have been recorded for six isotopomers of the trimethylamine–hydrogen sulfide complex using a Fourier-transform microwave spectrometer. The spectra are characteristic of a symmetric top (B+C)/2=1395.463 (1) MHz, and are indicative of free internal rotation of H2S about the trimethylamine symmetry axis. A structure with a single, linear hydrogen bond, with an S–N distance of 3.36 (5) Å, best reproduces the moments of inertia of six isotopomers, including three distinct deuterated complexes. The experimental structure is compared to an ab initio structure optimized at the MP2/6-31+G(d,p) level which predicts an S–N distance of 3.328 Å. MP2/aug′-cc-pVTZ calculations were used to determine the binding energy of the complex (ΔEe=−5.8 kcal/mol) and the barrier to an internal tunneling motion which exchanges the two H2S hydrogens (3.0 kcal/mol).

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Details

Published: Aug 15, 1997
Vol/Issue: 107(7)
Pages: 2227-2231

Authors

M

Michael J. Tubergen

Department of Chemistry, Kent State University, Kent, Ohio 44242-0001

J

Jonathan E. Flad

Department of Chemistry, Kent State University, Kent, Ohio 44242-0001

J

Janet E. Del Bene

Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555

Cite This Article

Michael J. Tubergen, Jonathan E. Flad, Janet E. Del Bene (1997). Microwave spectroscopic and ab initio studies of the hydrogen-bonded trimethylamine–hydrogen sulfide complex. The Journal of Chemical Physics, 107(7), 2227-2231. https://doi.org/10.1063/1.474619

Microwave spectroscopic and ab initio studies of the hydrogen-bonded trimethylamine–hydrogen sulfide complex

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