Abstract
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) r CN 144.8 pm, 143.8; r CC 152.4, 152.0 pm; r NC 121.8 pm, 118.7; r CO 117.4 pm, r CS 158.0 pm; ∠CCN 114.7°, 111.0°; ∠CNC 132.2°, 147,4°; ∠NCO 192.2°, ∠NCS 184.5°.
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