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Title:Semi-experimental Equilibrium Structure Of 1h- And 2h-1,2,3-triazoles (c2h3n Author(s):Zdanovskaia, Maria
Contributor(s):McMahon, Robert J.; Woods, R. Claude; Stanton, John F.; Kougias, Samuel M.; Esselman, Brian J.
Subject(s):Structure determination
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.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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