Tert-Butyl isocyanate (cas 111-36-4), a non-rigid molecule
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Add time:08/23/2019 Source:sciencedirect.com
The geometric structure of tert-butyl isocyanate, (CH3)3CNCO, was determined by gas electron diffraction. The scattering intensities are fitted best with a non-rigid model which possesses a large-amplitude torsional motion of the tert-butyl group around the NC bond and an equilibrium structure with staggered orientation of the tert-butyl group with respect to the NCO group. The nitrogen bond angle [CNC = 137(2)°] is equal to that estimated from rotational constants. It is very similar to CNC angles in methyl and ethyl isocyanate and is not affected by steric interactions.
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