University of Illinois Urbana-Champaign

SEMI-EXPERIMENTAL EQUILIBRIUM STRUCTURE OF 1,3-OXAZOLE FROM MANY ISOTOPOLOGUES

Esselman, Brian J.

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6893.pdf
TK10_1.pptx

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https://hdl.handle.net/2142/122349

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Title
SEMI-EXPERIMENTAL EQUILIBRIUM STRUCTURE OF 1,3-OXAZOLE FROM MANY ISOTOPOLOGUES
Author(s)
Esselman, Brian J.
Contributor(s)
  • McMahon, Robert J.
  • Woods, R. Claude
  • Stanton, John F.
  • Sahoo, Nitai Prasad
  • Kobayashi, Kaori
  • Tsunekawa, Shozo
  • Kobayashi, Manamu
  • Zdanovskaia, Maria
  • Adkins, Taylor K.
  • Atwood, Madeleine
Issue Date
2023-06-20
Keyword(s)
Structure determination
Abstract
The rotational spectrum of 1,3-oxazole (c-C₃H₃NO, Cs) has been studied from 40 GHz to 750 GHz. Transitions of the main isotopologue and five heavy-atom isotopologues (¹⁵N, ¹⁸O, and three ¹³C) were fit to S- and A-reduced, sextic distorted-rotor Hamiltonians. Rotational spectra have been obtained for several deuterium-enriched samples from 235 to 360 GHz, and rotational constants for more than a dozen deuterium-containing isotopologues have been determined. A highly accurate and precise semi-experimental (rₑSE) equilibrium structure of oxazole has been determined using spectroscopic constants for all available isotopologues and CCSD(T) corrections to the rotational constants. Comparison will be made to a CCSD(T)/cc-pCV5Z equilibrium (rₑ) structure and the rₑSE structures of other heteroaromatic compounds.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/122349
DOI
https://doi.org/10.15278/isms.2023.6893

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Abstracts & Presentations - 2023 International Symposium on Molecular Spectroscopy PRIMARY