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Title:Precise Semi-experimental Equilibrium Structure Of Thiazole (c3h3ns)
Author(s):Esselman, Brian J.
Contributor(s):McMahon, Robert J.; Woods, R. Claude; Stanton, John F.; Zdanovskaia, Maria
Subject(s):Structure determination
Abstract:Thiazole (C$_{3}$H$_{3}$NS, C$_{s}$, $\mu$$_{a}$ = 1.286 D, $\mu$$_{b}$ = 0.966 D) is a five-membered aromatic heterocycle containing a 1,3-substituted sulfur and nitrogen. We analyzed the rotational spectra of thiazole and twenty-one of its isotopologues from 130 – 360 GHz. Heavy atom $^{13}$C, $^{34}$S, $^{33}$S, and $^{15}$N isotopologues were observable in the rotational spectrum of the normal isotopologue at their natural abundance. Two syntheses were performed to generate a variety of deuterium-substituted isotopologues, resulting in multiple isotopic substitutions of each atom in the molecule. The resultant determinable rotational constants were computationally corrected for vibration-rotation interactions and electron mass with CCSD(T) calculations and 22 total isotopologues were least-squares fit to afford the semi-experimental equilibrium structure (r$_{e}$$^{SE}$). Theoretical structures were computed at several levels of theory up to CCSD(T)/cc-pCV5Z. The quintuple zeta structure was further refined to account for extrapolation to the complete basis set limit, residual electron correlation beyond CCSD(T), relativistic effects, and the diagonal Born-Oppenheimer correction. The resultant r$_{e}$$^{SE}$ structure and best theoretical structure are compared.
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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