Conformational Equilibrium in (Cyclopropylmethyl)acetylene: A Microwave Spectroscopy and ab Initio Calculation Study

Article abstract of DOI:10.1021/j100007a013

The microwave spectrum of (cyclopropylmethyl)acetylene (a newly prepared compound) was investigated in the frequency range 28-40 GHz.Both gauche and cis conformers were observed, the latter being 64 +/- 30 cm^-1 lower in energy.The geometries of these conformers were obtained combining the ab initio and microwave spectroscopy results.A large-amplitude motion (the methylacetylene group torsion) was studied by assigning the rotational spectra of several torsionally excited states.