Conformational flexibility is intrinsically related to the functionality of biomolecules. Elucidation of thepotential energy surface is thus a necessary step towards understanding the mechanisms for molecularrecognition such as docking of small organic moleculesto larger macromolecular systems. In this work, weuse broadband rotational spectroscopy in a molecularjet experiment to unravel the complex conformationalspace 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 microwavespectroscopy. Studies of relative stability using different carrier gases in the supersonic expansion revealconformational relaxation pathways that strongly favour ground-state structures with globularconformations. This study provides a blueprint of the complex conformational space of an importantbiosynthetic precursor and gives insights on the relation between its structure and biological functionality.
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