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Abstract
Electron diffraction (ED) measurements and published microwave spectra are used to define the molecular structures of ethyl isocyanate and ethyl isothiocyanate in the gas phase. A cis-conformation is compatible with the data in both cases, while ED data for EtNCO are also consistent with a deviation of 45° from the cis conformation. An interpretation (in general terms) of the very complex microwave spectra in terms of an anharmonic two-dimensional motion combining the bend at nitrogen and the CN torsion is proposed. An average cis structure ( r* av basis) consistent with ED and microwave data with removal of the effects of the torsional motion is proposed in each case, with skeletal parameters (NCO, NCS) rCN 144.8 pm, 143.8; rCC 152.4, 152.0 pm; rNC 121.8 pm, 118.7; rCO 117.4 pm, rCS 158.0 pm; ∠CCN 114.7°, 111.0°; ∠CNC 132.2°, 147,4°; ∠NCO 192.2°, ∠NCS 184.5°.
Published Version
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