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Title:MICROWAVE SPECTRUM AND STRUCTURE OF 3-FURALDEHYDE
Author(s):Gregory, Carolyn
Contributor(s):van Wijngaarden, Jennifer
Subject(s):Conformers and isomers
Abstract:The rotational spectrum of 3-furaldehyde (3-FA) was investigated in order to examine the conformational properties of the formyl group relative to the furan ring backbone. Two planar rotamers with the formyl group \textit{anti} or \textit{syn} to the ring oxygen atom were predicted in previous calculations, but only the \textit{anti} conformer was identified previously from measurements done in a waveguide.\footnote{Marstokk, K.-M. and M{\o}llendal, H. \textit{Acta Chem. Scand.} \textbf{1992}, \textit{46}, 923-927.} In the present work, the microwave spectrum of 3-FA was re-investigated using chirped-pulse Fourier Transform microwave (FTMW) spectroscopy to identify the \textit{syn} conformer for the first time. The spectra of both conformers were then examined with the more sensitive Balle-Flygare FTMW instrument in the 6-19 GHz range to identify transitions due to singly-substituted $^{13}$C isotopologues for both conformers as well as singly-substituted $^{18}$O isotopologues for the \textit{anti} conformer. Effective ground state structures of both conformers were derived with the aid of calculations at the MP2 level of theory with Dunning’s cc-pVTZ basis set. The relative population of the \textit{syn} conformer was spectroscopically estimated to be \~{}12\%, indicating that the \textit{anti} conformer is more stable than the \textit{syn} by \~{}5 kJ/mol which is consistent with computational estimates.
Issue Date:24-Jun-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/107423
Date Available in IDEALS:2020-06-26


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