Conformational diversity and environmental implications of trans-2-pentenal†

Abstract

This study investigates the conformational intricacies of trans-2-pentenal (trans-2PA), a significant biogenic volatile organic compound. To unveil its potential implications in atmospheric chemistry and environmental pollution, we employ advanced infrared resonant vacuum ultraviolet mass-analysed threshold ionisation spectroscopy. Through this method, we identify the major conformers within trans-2PA, encompassing trans-s-trans (tt-) and trans-s-cis (tc-) structures with planar (cis) and non-planar (gauche) configurations introduced by a methyl group. In a pioneering spectroscopic examination, we analyze trans-2PA in both the neutral and cationic states. This approach allows us to gain a comprehensive understanding of its molecular behavior. Our conformer-specific vibrational spectra not only reveal the relative populations of the main conformers, notably tt-cis and tt-gauche conformers, but also shed light on atmospheric oxidation processes and lower tropospheric organic aerosol formation mechanisms. Our findings expand the understanding of the role of trans-2PA in environmental and biological contexts. Additionally, they contribute to a broader understanding of its influence on air quality, climate, and atmospheric dynamics. The collaboration between advanced experimental techniques and computational methods fortifies the scientific underpinning of this study, opening doors to further exploration in the realms of atmospheric chemistry and environmental science.