Structure and Tunneling Dynamics of gauche-1, 3-BUTADIENE Conference Paper uri icon


  • Abstract We have recently shown that gauche-1, 3-butadiene is unambiguously non-planar, with a C= CC= C dihedral angle of about 34, and readily tunnels between two equivalent gauche structures. In this talk, subsequent microwave studies of gauche-1, 3-butadiene and its isotopologues as well as the empirical equilibrium structure will be summarized. The experiments have utilized the complementary techniques of cavity enhanced Fourier transform microwave (FTMW) spectroscopy with a supersonic expansion and chirped-pulse FTMW in a cryogenic buffer gas cell. The structural characterization is complicated by the effects of facile tunneling, and full dimensional ab initio rotational-VMP2 calculations have been performed to address this issue. We will show how the tunneling splitting frequency, which ranges between about 0.5 and 2.0 cm^{-1}(depending on the isotopologue), can …

publication date

  • June 1, 2017