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Title:STRUCTURE AND TUNNELING DYNAMICS OF gauche-1,3-BUTADIENE
Author(s):Changala, Bryan
Contributor(s):McCarthy, Michael C; Ellison, Barney; Stanton, John F.; Patterson, David; Eibenberger, Sandra; Martin-Drumel, Marie-Aline; Baraban, Joshua H
Subject(s):Small molecules
Abstract:We have recently shown that textit{gauche}-1,3-butadiene is unambiguously non-planar, with a C$=$C$-$C$=$C dihedral angle of about $34^{circ}$, and readily tunnels between two equivalent textit{gauche} structures.footnote{M.-A. Martin-Drumel textit{et al.}, ISMS 2016, MI11} In this talk, subsequent microwave studies of textit{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 textit{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 $2.0text{ cm}^{-1}$ (depending on the isotopologue), can be extracted from the experimental spectra by careful examination of tunneling-rotation perturbations.
Issue Date:6/20/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/97191
DOI:10.15278/isms.2017.TK07
Date Available in IDEALS:2017-07-27


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