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

Schuler, Natalie A.

Permalink

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

Description

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

Language

eng

Handle URL

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

Owning Collections