University of Illinois Urbana-Champaign

THE PRECISE EQUILIBRIUM STRUCTURE DETERMINATION OF CHLOROBENZENE (C₆H₅Cl) BY MICROWAVE AND MILLIMETER-WAVE ROTATIONAL SPECTROSCOPY

Schuler, Natalie A.

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6971.pdf
WK06_1.pptx

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https://hdl.handle.net/2142/122411

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Title
THE PRECISE EQUILIBRIUM STRUCTURE DETERMINATION OF CHLOROBENZENE (C₆H₅Cl) BY MICROWAVE AND MILLIMETER-WAVE ROTATIONAL SPECTROSCOPY
Author(s)
Schuler, Natalie A.
Contributor(s)
  • McMahon, Robert J.
  • Woods, R. Claude
  • Esselman, Brian J.
  • Stanton, John F.
  • McCarthy, Michael C
  • Changala, Bryan
  • Dorman, P. Matisha
  • Zdanovskaia, Maria
  • Sahoo, Nitai Prasad
Issue Date
2023-06-21
Keyword(s)
Structure determination
Abstract
The rotational spectra of many isotopologues of chlorobenzene (C₆H₅Cl) have been collected over portions of the 2 to 360 GHz frequency region. Several deuterium-enriched samples were generated via Grignard reaction of bromochloroben- zenes with a D₂O quench. The measured transitions of 22 isotopologues were least-squares fit to A- and S-reduced, sextic distorted-rotor Hamiltonians. The resultant rotational constants of all available isotopologues, with CCSD(T)/cc-pCVTZ corrections for vibration-rotation interaction and electron-mass distribution, were used to determine a highly precise semi- experimental (rₑSE) structure of chlorobenzene. The preliminary rₑSE structure proved critical for finding ¹³C-atom isotopologues of the deuterium-substituted species in the available rotational spectra by enabling more accurate predictions of the rotational constants for these very low-abundance species. Transitions for several more isotopologues are expected to be available in the collected data. The highly accurate and precise rₑSE structure will be compared to a CCSD(T)/cc-pCV5Z equilibrium (rₑ) and rₑSE structures of other molecules determined with the same methodology.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/122411
DOI
https://doi.org/10.15278/isms.2023.6971

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Abstracts & Presentations - 2023 International Symposium on Molecular Spectroscopy PRIMARY