Oxazole: Precise Semi-experimental Equilibrium Structure Determination By Rotational Spectroscopy

Adkins, Taylor K.

Permalink

https://hdl.handle.net/2142/111545 Copy

Description

Title

Oxazole: Precise Semi-experimental Equilibrium Structure Determination By Rotational Spectroscopy

Author(s)

Adkins, Taylor K.

Contributor(s)

• McMahon, Robert J.
• Woods, R. Claude
• Esselman, Brian J.
• Tsunekawa, Shozo
• Kobayashi, Kaori
• Zdanovskaia, Maria

Issue Date

2021-06-25

Keyword(s)

Structure determination

Date of Ingest

• 2021-09-24T21:09:59Z
• 2022-01-21T16:08:38Z

Abstract

The rotational spectrum of oxazole (\textit{c}-\chem{C_3H_3NO}, C$_{s}$), an astrochemically relevant aromatic heterocycle, has been studied from 40 GHz to 360 GHz. Transitions of the ground vibrational state of the main isotopologue, as well as those of the five heavy-atom isotopologues ($^{15}$N, $^{18}$O, and three $^{13}$C), were detectable at natural abundance and have been fit to sextic centrifugally distorted Hamiltonians. All species are well fit with statistical uncertainties less than 40 kHz. Precise rotational and centrifugal distortion constants obtained for these species are compared to those obtained via B3LYP and CCSD(T) calculations. The experimental rotational constants have been corrected for vibration-rotation interactions and electron mass distributions. Preparation of deuterated isotopologues is underway and these data should yield a highly precise, semi-experimental equilibrium (r$_{e}$$^{SE}$) structure of oxazole, on par with the most precisely determined molecular structures.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/111545

DOI

10.15278/isms.2021.FK04

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