HYDROGEN-BONDING AND HYDROPHOBIC INTERACTIONS IN THE ETHANOL-WATER DIMER

Finneran, Ian A.

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https://hdl.handle.net/2142/79182 Copy

Description

Title

HYDROGEN-BONDING AND HYDROPHOBIC INTERACTIONS IN THE ETHANOL-WATER DIMER

Author(s)

Finneran, Ian A.

Contributor(s)

• Blake, Geoffrey
• Allodi, Marco A.
• Carroll, Brandon

Issue Date

25-Jun-15

Keyword(s)

Clusters/Complexes

Abstract

The conformational energy landscape of the ethanol-water dimer is determined by the relative hydrogen-bond donor and acceptor strengths of the two molecules, as well as weaker hydrophobic interactions between the water and the ethyl group. Using a combination of textit{ab initio} calculations and chirped-pulse Fourier transform microwave spectroscopy, we have recorded the first rotationally-resolved, jet-cooled spectrum of the ethanol-water dimer between 8-18.5 GHz and identified two water-donor ethanol-acceptor conformers. The lowest energy conformer is chiral, has ethanol in the gauche configuration, and is consistent with previous raman and infrared results.footnote{Nedi_, Marija, et al. PCCP 13.31 (2011): 14050-14063.} The second conformer corresponds to the trans-ethanol configuration, and exhibits a significant splitting.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79182

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