0000000000352154
AUTHOR
Simone Esser
Gas-phase detection of HSOD and empirical equilibrium structure of oxadisulfane
We present the first gas phase spectra of singly deuterated oxadisulfane, HSOD, in its vibrational ground state. More than 100 transitions have been recorded with highest frequency accuracy using the Cologne Terahertz Spectrometer. The molecular parameters derived from a least squares fit analysis proof HSOD to be an almost accidental symmetric prolate top molecule with an asymmetry parameter kZK0.9985. Spectra of c-type and weaker b-type transitions have been recorded in the range from 716 to 772 GHz. The ratio of the dipole moments mc/mbZ2.4(3) has been derived from measured line intensities. The c-type transitions are split by the tunneling motion of a hindered internal rotation, whereas…
Low-pressure pyrolysis of tBu2SO: synthesis and IR spectroscopic detection of HSOH.
Sulfenic acid (HSOH, 1) has been synthesized in the gas-phase by low-pressure high-temperature (1150 degrees C) pyrolysis of di-tert-butyl sulfoxide (tBu(2)SO, 2) and characterized by means of matrix isolation and gas-phase IR spectroscopy. High-level coupled-cluster (CC) calculations (CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ) support the first identification of the gas-phase IR spectrum of 1 and enable its spectral characterization. Five of the six vibrational fundamentals of matrix-isolated 1 have been assigned, and its rotational-resolved gas-phase IR spectrum provides additional information on the O-H and S-H stretching fundamentals. Investigations of the pyrolysis reaction by mass spectrome…