University of Illinois Urbana-Champaign

High Resolution Infrared Spectroscopy Of Aziridine-2-carbonitrile (c3h4n2)

Keppler, Karen

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TE01_1.pptx
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https://hdl.handle.net/2142/116549

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Title
High Resolution Infrared Spectroscopy Of Aziridine-2-carbonitrile (c3h4n2)
Author(s)
Keppler, Karen
Contributor(s)
  • Stohner, Jürgen
  • Quack, Martin
  • Manca Tanner, Carine
  • Albert, Sieghard
Issue Date
2022-06-21
Keyword(s)
Chirality and stereochemistry
Abstract
Molecular parity violation has been critically discussed in relation to biomolecular homochirality in the early evolution of life \footnote{M. Quack, $\it{Angew. Chem. Intl. Ed. (Engl.)}$ $\bf{2002}$, 41(24), 4618; $\it{Adv. Chem. Phys.}$ $\bf{2014}$, 157, 249, www.ir.ETHz.CH.}. In this context molecules of potential importance for prebiotic chemistry like the small, chiral three-membered heterocyclic molecule aziridine-2-carbonitrile (2-cyanoaziridine) are of interest \footnote{A. Eschenmoser and E. Loewenthal, $\it{Chem. Soc. Rev.}$ $\bf{1992}$, 21, 1.}. Indeed, this molecule has been previously examined \footnote{S. Drenkard, J. Ferris, and A. Eschenmoser, $\it{Helv. Chim. Acta }$ $\bf{1990}$, 73, 1373.} and the parity violating energy difference between the enantiomers in their ground state has also been calculated \footnote{R. Berger, M. Quack and G.S. Tschumper, $\it{Helv. Chim. Acta}$ $\bf{2000}$, 83(8), 1919.}. Molecular parameters for the ground state of this molecule are available from earlier microwave studies \footnote{R.D. Brown, P.D. Godfrey, and A.L. Ottrey, $\it{J. Mol. Spectrosc.}$ $\bf{1980}$, 82, 73.}, and its conformations have been examined by $\it{ab \ initio}$ theory \footnote{G.S. Tschumper, $\it{J. Chem. Phys.}$ $\bf{2001}$, 114(1), 225.}. Here we report initial results of a high resolution spectroscopic study of cyanoaziridine, carried out at room temperature with an instrumental resolution of 0.0011 \wn \ in the 800-1000 \wn \ region using the Bruker IFS125 Zurich Prototype (ZP2001) Fourier transform spectrometer \footnote{S. Albert, K. Albert and M. Quack, $\it{Trends \ in \ Optics \ and \ Photonics}$ $\bf{2003}$, 84, 177; S. Albert, K. Keppler Albert, M. Quack, Ch. 26, Handbook of High-Resolution Spectroscopy, Vol. 2, p. 965--1019, M. Quack, F. Merkt, Eds., Wiley, Chichester (2011).}. Transitions in the \nub{15} and \nub{16} bands have been assigned, and molecular parameters have been determined using the Watson Hamiltonian. Simulations performed using these parameters reproduce the observed spectra well. The results are discussed in relation to astrophysical spectroscopy and recent efforts on parity violation in chiral molecules \footnote{M. Quack and G. Seyfang,“Tunnelling and Parity Violation in Chiral and Achiral Molecules: Theory and High-Resolution Spectroscopy,” Chapter 6, Tunnelling in Molecules: Nuclear Quantum Effects from Bio to Physical Chemistry, p.192--244, J. Kästner, S. Kozuch, Eds., RSC, Cambridge (2020), ISBN: 978-1-78801-870-8; M. Quack, G. Seyfang, G. Wichmann, $\it{Adv. Quantum~Chem.}$ $\bf{2020}$, 81, 51--104.}.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116549
DOI
https://doi.org/10.15278/isms.2022.TE01
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Copyright 2022 held by the authors

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