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

Domingos, S. R., Pérez, C., Medcraft, C., Pinacho, P., & Schnell, M. (2016). Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy. Physical Chemistry Chemical Physics, 18(25), 16682-16689. doi:10.1039/C6CP02876D.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-D9A0-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-EE15-C
Genre: Journal Article

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http://dx.doi.org/10.1039/C6CP02876D (Publisher version)
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 Creators:
Domingos, Sérgio R.1, 2, 3, Author              
Pérez, Cristóbal1, 2, 3, Author              
Medcraft, Chris1, 4, Author              
Pinacho, Pablo1, 5, Author
Schnell, Melanie1, 2, 3, Author              
Affiliations:
1Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
2Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              
3The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              
4School of Chemistry, Newcastle University, Newcastle upon Tyne, NE1 7RU, United Kingdom, ou_persistent22              
5Department of Physical Chemistry and Inorganic Chemistry, Universidad de Valldolid, Valldolid, Spain, ou_persistent22              

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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.

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Language(s): eng - English
 Dates: 2016-04-292016-06-072016-06-072016-07-07
 Publication Status: Published in print
 Pages: 8
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C6CP02876D
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 18 (25) Sequence Number: - Start / End Page: 16682 - 16689 Identifier: ISSN: 1463-9076
CoNE: /journals/resource/954925272413_1