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Issue 6, 2019
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The role of secondary interactions on the preferred conformers of the fenchone–ethanol complex

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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.

Graphical abstract: The role of secondary interactions on the preferred conformers of the fenchone–ethanol complex

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Publication details

The article was received on 09 Nov 2018, accepted on 14 Jan 2019 and first published on 14 Jan 2019


Article type: Paper
DOI: 10.1039/C8CP06970K
Phys. Chem. Chem. Phys., 2019,21, 2938-2945

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

    D. Loru, I. Peña and M. E. Sanz, Phys. Chem. Chem. Phys., 2019, 21, 2938
    DOI: 10.1039/C8CP06970K

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