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Quantifying Conformational Isomerism in Chain Molecules by Linear Raman Spectroscopy: The Case of Methyl Esters

Institut für Physikalische Chemie, Georg-August-Universität Göttingen, Tammannstr. 6, 37077 Göttingen, Germany
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Academic Editors: Weixing Li and Gang Feng
Molecules 2021, 26(15), 4523; https://doi.org/10.3390/molecules26154523
Received: 30 June 2021 / Revised: 19 July 2021 / Accepted: 20 July 2021 / Published: 27 July 2021
The conformational preferences of the ester group have the potential to facilitate the large amplitude folding of long alkyl chains in the gas phase. They are monitored by Raman spectroscopy in supersonic jet expansions for the model system methyl butanoate, after establishing a quantitative relationship with quantum–chemical predictions for methyl methanoate. This requires a careful analysis of experimental details, and a simulation of the rovibrational contours for near-symmetric top molecules. The technique is shown to be complementary to microwave spectroscopy in quantifying coexisting conformations. It confirms that a COC(=O)CC chain segment can be collapsed into a single all-trans conformation by collisional cooling, whereas alkyl chain isomerism beyond this five-membered chain largely survives the jet expansion. This sets the stage for the investigation of linear alkyl alkanoates in terms of dispersion-induced stretched-chain to hairpin transitions by Raman spectroscopy. View Full-Text
Keywords: Raman intensity; conformational isomerism; chain folding; jet cooling; rotational band contour; esters Raman intensity; conformational isomerism; chain folding; jet cooling; rotational band contour; esters
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    Doi: 10.25625/WITSDA
    Link: https://doi.org/10.25625/WITSDA
    Description: Additional supplementary material: data point tables of Raman spectra
MDPI and ACS Style

Gawrilow, M.; Suhm, M.A. Quantifying Conformational Isomerism in Chain Molecules by Linear Raman Spectroscopy: The Case of Methyl Esters. Molecules 2021, 26, 4523. https://doi.org/10.3390/molecules26154523

AMA Style

Gawrilow M, Suhm MA. Quantifying Conformational Isomerism in Chain Molecules by Linear Raman Spectroscopy: The Case of Methyl Esters. Molecules. 2021; 26(15):4523. https://doi.org/10.3390/molecules26154523

Chicago/Turabian Style

Gawrilow, Maxim, and Martin A. Suhm 2021. "Quantifying Conformational Isomerism in Chain Molecules by Linear Raman Spectroscopy: The Case of Methyl Esters" Molecules 26, no. 15: 4523. https://doi.org/10.3390/molecules26154523

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