University of Illinois Urbana-Champaign

Rotational spectroscopy of pyridyl radicals

Meyer, Kelly S.

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4550.pdf

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https://hdl.handle.net/2142/107473

Description

Title
Rotational spectroscopy of pyridyl radicals
Author(s)
Meyer, Kelly S.
Contributor(s)
  • Crabtree, Kyle N.
  • Keane, Jasmine
  • Sandhu, Anahut
  • Westerfield, J. H.
  • Johansen, Sommer L.
Issue Date
2020-06-23
Keyword(s)
Astronomy
Date of Ingest
2020-06-26T03:04:27Z
Abstract
Radical chemistry is thought to play a role in the formation of complex molecules in space, including nitrogen heterocycles and prebiotic species. Radical derivatives of pyridine, one of the simplest nitrogen heterocycles, have been suggested as key intermediates in barrierless pathways to the formation of nitrogen-containing polycyclic molecules. We have calculated the equilibrium geometries of the \textit{ortho-}, \textit{meta-}, and \textit{para-}pyridyl radicals at the CCSD(T)/cc-pwCVTZ level of theory, along with nitrogen quadrupole and hyperfine interaction terms. Spin-rotation terms were calculated at CCSD(T)/cc-pwCVDZ. Vibrational corrections to the rotational constants have also been evaluated at the CCSD(T)/cc-pwCVDZ level using second-order vibrational perturbation theory. We will discuss the results of these calculations as well as efforts to obtain the rotational spectra of these radicals using Fourier transform microwave spectroscopy.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/107473
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