Ethanol dimer: Observation of three new conformers by broadband rotational spectroscopy

Peña, Isabel

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https://hdl.handle.net/2142/96937 Copy

Description

Title

Ethanol dimer: Observation of three new conformers by broadband rotational spectroscopy

Author(s)

Peña, Isabel

Contributor(s)

• Sanz, M. Eugenia
• Loru, Donatella

Issue Date

2017-06-22

Keyword(s)

Clusters/complexes

Abstract

The conformational behaviour of the hydrogen-bonded cluster ethanol dimer has been reinvestigated by chirped pulse Fourier transform microwave spectroscopy in the 2-8 GHz frequency region. Three new conformers (${tt}$, ${tg}$+, and ${g}$-${g}$+) have been identified together with the three (${g}$+${g}$+, ${g}$-${t}$, and ${g}$+${t}$) previously observed by Hearn et al. (J. Chem. Phys. 123, 134324, 2005) and their rotational and centrifugal distortion constants have been determined. By using different carrier gases in the supersonic expansion, the relative abundances of the observed conformers have been estimated. The monosubstituted $^{13}$C species and some of the $^{18}$O species of the most abundant conformers ${g}$+${g}$+, ${g}$-${t}$, and ${tt}$ have been observed in their natural abundance, which led to the partial determination of their r$_{s}$ structures, and the r$_{0}$ structure for the ${tt}$ conformer. The six observed conformers are stabilized by the delicate interplay of primary O-H···O and secondary C-H···O hydrogen bonds, and dispersion interactions between the methyl groups. Density functional and ab initio methods with different basis sets are benchmarked against the experimental data.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/96937

DOI

https://doi.org/10.15278/isms.2017.RH10

Copyright and License Information

Copyright 2017 Isabel Peña

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