Bathochromic shift in the UV-visible absorption spectra of phenols at ice surfaces: insights from first-principles calculations

DOI

Some organic pollutants in snowpack undergo faster photodegradation than in solution. One possible explanation for such effect is that their UV-visible absorption spectra are shifted toward lower energy when the molecules are adsorbed at the air-ice interface. However, such bathochromic shift is difficult to measure experimentally. Here we employ a multiscale/multimodel approach that combines classical and first-principles molecular dynamics, quantum chemical methods and statistical learning to compute the light absorption spectra of two phenolic molecules in different solvation environments at the relevant thermodynamic conditions. Our calculations provide an accurate estimate of the bathochromic shift of the lowest-energy UV-visible absorption band when these molecules are adsorbed at the air-ice interface, and they shed light into its molecular origin.

Identifier
DOI https://doi.org/10.24435/materialscloud:3n-by
Related Identifier https://doi.org/10.1021/acs.jpca.0c07038
Related Identifier https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c07038
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:je-5s
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:578
Provenance
Creator Bononi, Fernanda C.; Chen, Zekun; Hullar, Ted; Rocca, Dario; Andreussi, Oliviero; Anastasio, Cort; Donadio, Davide
Publisher Materials Cloud
Contributor Bononi, Fernanda C.; Chen, Zekun; Hullar, Ted; Rocca, Dario; Andreussi, Oliviero; Anastasio, Cort; Donadio, Davide
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/markdown; text/plain
Discipline Materials Science and Engineering