S. Cradock, J. Durig, J. F. Sullivan
Oct 1, 1985
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Influential Citations
26
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Journal
Journal of Molecular Structure
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°.