University of Illinois Urbana-Champaign

Rotational spectroscopy of propylene oxide radicals

Sandhu, Anahut

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4720.pdf

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https://hdl.handle.net/2142/107629

Description

Title
Rotational spectroscopy of propylene oxide radicals
Author(s)
Sandhu, Anahut
Contributor(s)
  • Crabtree, Kyle N.
  • Xu, Zhongxing
  • Westerfield, J. H.
  • Johansen, Sommer L.
Issue Date
2020-06-23
Keyword(s)
Radicals
Date of Ingest
2020-06-26T03:04:45Z
Abstract
Chirality, the molecular characteristic of having non-superimposable mirror images, is a major component of life as we know it. Investigation of chiral molecules in interstellar space may provide insight into the origins of homochirality in biology. Propylene oxide (CH$_3$CHCH$_2$O) was the first chiral molecule to be detected in space. Reactions inolving it and its radical derivatives may provide a means for installing chiral centers in more complex molecules, especially in protostellar regions. We have calculated the equilibrium structures of four radical derivatives of propylene oxide at the CCSD(T)/cc-pwCVTZ level of theory along with spin-rotation interaction terms. In addition, we have explored the barrier to internal rotation of the methyl group in two of the radicals at the CCSD(T)/cc-pwCVDZ level. We will discuss the results of these calculations and searches for the pure rotational spectra of these radicals.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/107629
Copyright and License Information
Copyright 2020 is held by the Author(s)

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Abstracts & Presentations - 2020 International Symposium on Molecular Spectroscopy PRIMARY