Rotational spectroscopy of propylene oxide radicals

Sandhu, Anahut

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

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

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

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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