Complex Dance of Molecules in the Sky: Choreography of Intermolecular Structure and Dynamics in the Cyclopentene–CO2–H2O Hetero Ternary Cluster

This study delves into driving forces behind the formation of a hetero ternary cluster consisting of volatile organic compounds from industrial or combustion sources, specifically cyclopentene, alongside greenhouse gases like carbon dioxide, and water vapor. While substantial progress has been made in understanding binary complexes, the structural intricacies of hetero ternary clusters remain largely uncharted. Our research characterized the cyclopentene−CO 2 −H 2 O hetero ternary cluster utilizing Fourier transform microwave spectroscopy. The observed isomer in the pulsed jet has CO 2 and H 2 O aligning above the cyclopentene ring, with water undergoing an internal rotation approximately about its C 2 symmetry axis. Theoretical analyses support these observations, identifying an O−H⋅⋅⋅π hydrogen bond and a secondary C⋅⋅⋅O tetrel bond within this cluster. This study marks a critical step towards comprehending the molecular dynamics and interactions of VOCs, greenhouse gases, and water in the atmosphere, paving the way for further investigations into their roles in climate dynamics and air quality.