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

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons188933

Domingos,  Sérgio R.
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany;
The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons188136

Pérez,  Cristóbal
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany;
The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons140396

Medcraft,  Chris
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
School of Chemistry, Newcastle University, Newcastle upon Tyne, NE1 7RU, United Kingdom;

Pinacho,  Pablo
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Department of Physical Chemistry and Inorganic Chemistry, Universidad de Valldolid, Valldolid, Spain;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22077

Schnell,  Melanie
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany;
The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany;

Externe Ressourcen
Volltexte (frei zugänglich)

c6cp02876d.pdf
(Verlagsversion), 3MB

Ergänzendes Material (frei zugänglich)

c6cp02876d1.pdf
(Ergänzendes Material), 3MB

Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-002A-D9A0-0
Zusammenfassung
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.