University of Illinois Urbana-Champaign

Semi-experimental equilibrium structure of 1h- and 2h-1,2,3-triazoles (c2h3n3)

Zdanovskaia, Maria

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4634.pdf

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https://hdl.handle.net/2142/107554

Description

Title
Semi-experimental equilibrium structure of 1h- and 2h-1,2,3-triazoles (c2h3n3)
Author(s)
Zdanovskaia, Maria
Contributor(s)
  • McMahon, Robert J.
  • Woods, R. Claude
  • Stanton, John F.
  • Kougias, Samuel M.
  • Esselman, Brian J.
Issue Date
2020-06-24
Keyword(s)
Structure determination
Date of Ingest
2020-06-26T03:04:37Z
Abstract
1H-1,2,3-triazole (C$_{s}$; $\kappa$ = 0.94; $\mu$$_{a}$ = 4.1 D, $\mu$$_{b}$ = 1.6 D) and 2H-1,2,3-triazole (C$_{2v}$; $\kappa$ = 0.82; $\mu$$_{b}$ = 0.52 D) are tautomers (\chem{C_2H_3N_3}), the former of which is formally the product of a 1,3-dipolar cycloaddition of two explosive compounds, hydrazoic acid and acetylene. We have analyzed the rotational spectra of these tautomers in the 130 – 360 GHz frequency range and least-squares fit the observed transitions to sextic Hamiltonians with low error ($\sigma$ $<$ 50 kHz). While $^{13}$C and $^{15}$N isotopologues have been observed at natural abundance and similarly analyzed, several synthetic techniques had to be employed to access deuterium-substituted isotopologues. The rotational constants of the numerous isotopologues, along with vibration-rotation interaction and electron mass corrections predicted using coupled-cluster and density functional theories, have been used to determine highly precise semi-experimental equilibrium structures (r$_{e}$$^{SE}$) of the 1,2,3-triazoles. Equilibrium structures calculated at the above-mentioned levels of theory, as well as a computational prediction using basis set extrapolation and additional corrections for the 2H structure, are compared to the semi-experimental structures.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/107554
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Copyright 2020 is held by the Author(s)

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Abstracts & Presentations - 2020 International Symposium on Molecular Spectroscopy PRIMARY