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Light Absorption by Cinnamaldehyde Constituents of Biomass Burning Organic Aerosol Modeled Using Time-Dependent Density Functional Theory by Colton T. Calvert; Elijah G. Schnitzler is a Earth and Planetary Sciences article available to read on EtoBox.

What is Light Absorption by Cinnamaldehyde Constituents of Biomass Burning Organic Aerosol Modeled Using Time-Dependent Density Functional Theory about?

Organic aerosol emitted from biomass burning absorbs visible radiation. However, the impact of this light absorption on the overall climate effects of atmospheric aerosol is not well known, partly due to variability in particle composition and absorptivity. Cinnamaldehydes, which consist of an aromatic ring with an unsaturated aldehyde substituent, are an important class of chromophores in light-absorbing organic aerosol, or brown carbon. Here, light absorption by a homologous series of three cinnamaldehydescoumaraldehyde, coniferaldehyde, and sinapal-dehydeis modeled with time-dependent density functional theory (TD-DFT) calculations, in the gas and aqueous phases. Based on a survey of hydration and acid dissociation equilibria, the neutral aldehyde is expected to be the predominant form of each species in the atmospheric aqueous phase. These species have complicated conformational landscapes compared to many other brown carbon constituents, like rigid polycyclic aromatic hydrocarbons. For coumaraldehyde, coniferaldehyde, and sinapaldehyde, a total of 8, 26, and 18 conformers were located, respectively. For each species, most of the total population is accounted for by the four

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Author

Colton T. Calvert; Elijah G. Schnitzler

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Earth and Planetary Sciences (Physical Sciences)