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

Esselman, Brian J.

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Description

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

Language

eng

Handle URL

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

DOI

https://doi.org/10.15278/isms.2023.6893

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