SEMI-EXPERIMENTAL EQUILIBRIUM STRUCTURE OF 1H- AND 2H-1,2,3-TRIAZOLES (C2H3N3)

Zdanovskaia, Maria

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

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

24-Jun-20

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

English

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

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