Spectra of deuterated disulfane and spectroscopic determination of its molecular structure

Behrend, J.; Mittler, P.; Winnewisser, G.; Yamada, Kōichi

doi:10.1016/0022-2852(91)90196-h

Cited by 36 publications

(26 citation statements)

References 11 publications

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“…1). In Table 1, the MP4(SDQ)/cc-pVQZ structural parameters are compared with experimental data (11). The equilibrium dihedral angle ␤ 0 has been determined to be 90.55°.…”

Section: Discussionmentioning

confidence: 99%

“…Furthermore, HSSH and DSSD are almost perfect accidental prolates with an asymmetric parameter of Ϫ0.9999608 and Ϫ0.9999993, respectively (11). Both species exhibit an anomalous K-type doubling that can be observed for large J values.…”

Section: Introductionmentioning

confidence: 96%

“…Equivalent minima are separated by 2800 and 1990 cm Ϫ1 (8) energy barriers. The favored conformer exhibits a nonplanar C 2 trans-gauche geometry with a dihedral angle which has been determined to be 90.34°f rom experimental data (11) and 90.66°from ab initio calculations (16). The H 32 S 32 SH and D 32 S 32 SD isotopic species are classified in the HOOH double group G 2h ϩ of Hougen (18) and in the full nonrigid group G 8 of Smeyers (19).…”

Section: Introductionmentioning

confidence: 99%

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Variational Evaluation of the HSSH FIR Transitions: The Anomalous K-Doubling

Senent

Smeyers

́mez

et al. 2000

Journal of Molecular Spectroscopy

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“…1). In Table 1, the MP4(SDQ)/cc-pVQZ structural parameters are compared with experimental data (11). The equilibrium dihedral angle ␤ 0 has been determined to be 90.55°.…”

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Variational Evaluation of the HSSH FIR Transitions: The Anomalous K-Doubling

Senent

Smeyers

́mez

et al. 2000

Journal of Molecular Spectroscopy

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“…[2, 5±7] To derive these ™partial equilibrium structures∫, we have taken the ro-vibrational contributions of the torsional motion into account and removed them. [7] The HSOH bond lengths and angles fit smoothly into the geo- metries displayed by the two ™parent∫ molecules HOOH and HSSH.…”

Section: Introductionmentioning

confidence: 98%

Gas‐Phase Detection of HSOH: Synthesis by Flash Vacuum Pyrolysis of Di‐tert‐butyl Sulfoxide and Rotational‐Torsional Spectrum

Winnewisser

Lewen

Thorwirth

et al. 2003

Chemistry A European J

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Gas-phase oxadisulfane (HSOH), the missing link between the well-known molecules hydrogen peroxide (HOOH) and disulfane (HSSH), was synthesized by flash vacuum pyrolysis of di-tert-butyl sulfoxide. Using mass spectrometry, the pyrolysis conditions have been optimized towards formation of HSOH. Microwave spectroscopic investigation of the pyrolysis products allowed-assisted by high-level quantum-chemical calculations--the first measurement of the rotational-torsional spectrum of HSOH. In total, we have measured approximately 600 lines of the rotational-torsional spectrum in the frequency range from 64 GHz to 1.9 THz and assigned some 470 of these to the rotational-torsional spectrum of HSOH in its ground torsional state. Some 120 out of the 600 lines arise from the isotopomer H(34)SOH. The HSOH molecule displays strong c-type and somewhat weaker b-type transitions, indicating a nonplanar skew chain structure, similar to the analogous molecules HOOH and HSSH. The rotational constants (MHz) of the main isotopomer (A=202 069, B=15 282, C=14 840), determined by applying a least-squares analysis to the presently available data set, are in excellent agreement with those predicted by quantum-chemical calculations (A=202 136, B=15 279, C=14 840). Our theoretical treatment also derived the following barrier heights against internal rotation in HSOH (when in the cis and trans configurations) to be V(cis) approximately equal to 2216 cm(-1) and V(trans) approximately equal to 1579 cm(-1). The internal rotational motion results in detectable torsional splittings that are dependent on the angular momentum quantum numbers J and K(a).

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“…HSSH, provide impressive examples for high-resolution spectroscopy, which are used to demonstrate the broadband tunability of the Cologne terahertz spectrometer (1,2). The chain structure of the HSSH molecule has been well established (3). The most conspicuous features of the molecule's geometry are the two nearly right angles, the ЄSSH Å 97.88(5)Њ angle and the dihedral angle h Å 90.3(2)Њ.…”

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confidence: 98%