University of Illinois Urbana-Champaign

Structure and tunneling dynamics of gauche-1,3-butadiene

Changala, Bryan

Content Files
2359.pdf
865753.pptx

Permalink

https://hdl.handle.net/2142/97191

Description

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.
Issue Date
2017-06-20
Keyword(s)
Small molecules
Date of Ingest
  • 2017-07-27T20:15:58Z
  • 2018-01-29T23:02:38Z
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.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/97191
DOI
https://doi.org/10.15278/isms.2017.TK07
Copyright and License Information
Copyright 2017 Bryan Changala

Owning Collections

Abstracts & Presentations - 2017 International Symposium on Molecular Spectroscopy PRIMARY