The Rotational Spectrum of cis- and trans-HSSOH

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Presentation transcript:

The Rotational Spectrum of cis- and trans-HSSOH M. Koerber, O. Baum, T. Giesen, S. Schlemmer (RH03) I. Physikalisches Institut, Universität zu Köln, Germany 63rd International Symposium on Molecular Spectroscopy

Motivation H2S2 HSOH H2O2 Monika Koerber Behrend et al., J. Mol. Spec. (1991) Baum et al., J. Mol. Struc. (2006) Flaud et al., J. Chem. Phys. (1989) Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

WANTED Motivation trans-H2O3 H2O3 trans-H2S3 H2S3 cis-H2S3 trans-HSSOH K. Suma et al., J. Am. Chem. Soc., 127, 14998-14999 (2005) M. Liedke et al., J. Mol. Struc. 413, 265-270 (1997) WANTED trans-HSSOH cis-HSSOH Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

All Solid-State Spectrometer Experimental Setup All Solid-State Spectrometer Range: 75 - 120 GHz Output power: 2 - 6 mW Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Flash vacuum pyrolysis of t-BuS(O)St-Bu Synthesis of HSSOH Flash vacuum pyrolysis of t-BuS(O)St-Bu ~ 500°C ~ 700°C tert-butylthiosulfinic acid S-tert-butylester C8H18S2O tert-butylthiosulfoxylic acid + 2-methylpropene C4H10S2O + C4H6 1-oxatrisulfane + 2x 2-methylpropene HSSOH + 2x C4H6 Königshofen et al., Z. Anorg. Allg. Chem. 625, 1779 -1786 (1999): Study of absorption bands in the IR for different pyrolysis temperatures, no rotational resolved spectra Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Characterization of byproducts Nicht nur mono-molekularer Zerfall in der Gasphase – SO2 pyrolysis at 700°C Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Characterization of byproducts Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Spectral features trans-HSSOH µb = 0.99(3) µc cis-HSSOH µb = 0.29(3) calc. µa µb µc µb/µc trans- HSSOH -0.1949 -0.5385 -0.5495 0.980 cis- HSSOH -0.1872 0.5380 -2.1787 -0.247 J.Gauss, priv. comm. (2006) cis-HSSOH cis-HSSOH µb = 0.29(3) µc Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Relying on calculated line intensities, it follows Spectral features Relying on calculated line intensities, it follows from the relative intensities of the measured lines: [trans-HSSOH] trans conformer is at least two times more abundant = 2.2(3) [cis-HSSOH] Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Fortrat diagram trans-HSSOH cis-HSSOH Monika Koerber Watson-type Hamiltonian in S-Reduction Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Rotational Parameters trans-HSSOH cis-HSSOH calc. (Gauss)* exp. (this work) A0 (MHz) 21045.7 21071.08142(104) 21120.09 21145.93515(70) B0 (MHz) 4481.7 4490.04253(65) 4470.86 4479.92305(35) C0 (MHz) 3826.3 3833.20655(65) 3829.97 3828.34279(35) near prolate symmetric rotors 225 lines 201 lines J‘‘max = 77 J‘‘max = 80 Ka‘‘max = 9 Ka‘‘max = 9 * CCSD(T)/cc-pCVQZ + MP2/cc-pVTZ (vibr. corr.) Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Rotational Parameters trans-HSSOH cis-HSSOH calc. (Gauss)* exp. (this work) A0 (MHz) 21045.7 21071.08142(104) 21120.09 21145.93515(70) B0 (MHz) 4481.7 4490.04253(65) 4470.86 4479.92305(35) C0 (MHz) 3826.3 3833.20655(65) 3829.97 3828.34279(35) DJ (kHz) 2.1875 2.30593(251) 2.16582 2.26556(188) DK (kHz) 192.677 208.466(64) 193.118 209.123(28) DJK (kHz) -12.1802 -12.38567(173) -12.0311 -12.20732(119) d1 (kHz) -0.521003 -0.545199(35) -0.510813 -0.534760(33) d2 (kHz) -0.0389393 -0.0424367(247) -0.0378172 -0.0412817(254) HJ (mHz) - -67.34(83) HKJ (mHz) -522.2(258) -630.1(286) h1 (mHz) 0.7198(202) 0.7469(215) h2 (mHz) 0.4458(183) 0.3372(223) rms 0.53 0.68 * CCSD(T)/cc-pCVQZ + MP2/cc-pVTZ (vibr. corr.) Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Classification of pyrolysis products according to the Conclusion Classification of pyrolysis products according to the temperature behaviour of their rotational lines First detection of the two most stable conformers of HSSOH Determination of rotational constants and distortion coefficients up to sextic level and µb/µc ratio Estimation of [trans-HSSOH]/[cis-HSSOH] ratio Excellent agreement of experimental data with high-level ab initio values Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03

Measure a-type rotational transitions (parallel spectra) Outlook Measure a-type rotational transitions (parallel spectra) Determination of experimental structure for HSSOH Measure Isotopologues Find new synthesis pathway for D-Isotopologues RF discharge as done for HSOH possible? Monika Koerber The Rotational Spectrum of cis- and trans-HSSOH RH03