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The role of secondary interactions on the preferred conformers of the fenchone-ethanol complex

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)2938-2945
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number6
Early online date14 Jan 2019
DOIs
Accepted/In press14 Jan 2019
E-pub ahead of print14 Jan 2019
Published2019

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Abstract

New atomic-level experimental data on the intermolecular non-covalent interactions between a common odorant and a relevant residue at odorant binding sites are reported. The preferred arrangements and binding interactions of fenchone, a common odorant and ethanol, a mimic of serine’s side chain, have been unambiguously identified using a combination of high resolution rotational spectroscopy and computational methods. The observed conformers include homochiral (RR) and heterochiral (RS) conformers, with a slight preference for a heterochiral form, and exhibit primary O∙∙∙H–O hydrogen
bonds between fenchone and ethanol. Secondary interactions play a key role in determining the relative configurations of fenchone and ethanol, and in shaping quite a flat potential energy surface, with many conformers close in energy and
small barriers for interconversion.

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