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Issue 25, 2016
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Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy

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Abstract

Conformational flexibility is intrinsically related to the functionality of biomolecules. Elucidation of the potential energy surface is thus a necessary step towards understanding the mechanisms for molecular recognition such as docking of small organic molecules to larger macromolecular systems. In this work, we use broadband rotational spectroscopy in a molecular jet experiment to unravel the complex conformational space of citronellal. We observe fifteen conformations in the experimental conditions of the molecular jet, the highest number of conformers reported to date for a chiral molecule of this size using microwave spectroscopy. Studies of relative stability using different carrier gases in the supersonic expansion reveal conformational relaxation pathways that strongly favour ground-state structures with globular conformations. This study provides a blueprint of the complex conformational space of an important biosynthetic precursor and gives insights on the relation between its structure and biological functionality.

Graphical abstract: Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy

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Publication details

The article was received on 29 Apr 2016, accepted on 07 Jun 2016 and first published on 07 Jun 2016


Article type: Paper
DOI: 10.1039/C6CP02876D
Citation: Phys. Chem. Chem. Phys., 2016,18, 16682-16689
  • Open access: Creative Commons BY-NC license
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    Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy

    S. R. Domingos, C. Pérez, C. Medcraft, P. Pinacho and M. Schnell, Phys. Chem. Chem. Phys., 2016, 18, 16682
    DOI: 10.1039/C6CP02876D

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