RT info:eu-repo/semantics/article
T1 Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy
A1 Domingos, Sérgio R.
A1 Pérez, Cristóbal
A1 Medcraft, Chris
A1 Pinacho, Pablo
A1 Schnell, Melanie
AB 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.
SN 1463-9076
YR 2016
FD 2016
LK https://uvadoc.uva.es/handle/10324/73172
UL https://uvadoc.uva.es/handle/10324/73172
LA eng
NO Physical Chemistry Chemical Physics, junio 2016, 18, 16682-16689
NO Producción Científica
DS UVaDOC
RD 21-ene-2025