University of Illinois Urbana-Champaign

Conformational Analysis Of Cyclobutanecarboxylic Acid

Lin, Wei

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MI10_1.pptx
6469.pdf

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https://hdl.handle.net/2142/116897

Description

Title
Conformational Analysis Of Cyclobutanecarboxylic Acid
Author(s)
Lin, Wei
Contributor(s)
  • Fatehi, Shervin
  • Carrillo, Michael J.
  • Kukolich, Stephen G.
  • Zhou, Zunwu
  • Grubbs II, G. S.
  • Moon, Nicole
  • Isert, Joshua E.
  • Salazar, Karla V.
Issue Date
2022-06-20
Keyword(s)
Structure determination
Abstract
There has been continued interest in the structure of substituted cyclobutanes. In this work, we measured the rotational spectrum of cyclobutanecarboxylicacid (CBCA) for the first time using a chirp-pulse and a cavity-based Fourier transform microwave spectrometers. To aid in our analysis of the spectrum, we performed potential energy surface scans at B3LYP/ aug-cc-pVTZ level in the ring–COOH dihedral angle of both equatorially- and axially-substituted CBCA. These scans revealed a unique local minimum and a shallow, symmetrical double-well at the global minimum, implying the existence of four distinct stable (yet facilely interconvertible) conformers. We re-optimized these conformers using both density functional theory and second-order Møller–Plesset perturbation theory with the aug-cc-pVTZ basis set and computed their relative energies, dipole moments, and rotational constants. We will present and discuss the corresponding assignments of features in the rotational spectrum.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116897
DOI
https://doi.org/10.15278/isms.2022.MI10
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY