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Article

Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study

by
David Catalán-Fenollosa
1,
Javier Carmona-García
1,2,
Ana Borrego-Sánchez
1,3,
Alfonso Saiz-Lopez
4 and
Daniel Roca-Sanjuán
1,*
1
Instituto de Ciencia Molecular, Universitat de València, Apartado 22085, 46071 Valencia, Spain
2
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantocks Close, Bristol BS8 1TS, UK
3
Department of Pharmacy and Pharmaceutical Technology and Parasitology, Universitat de València, Apartado 22085, 46071 Valencia, Spain
4
Department of Atmospheric Chemistry and Climate, Institute of Physical Chemistry Blas Cabrera, Consejo Superior de Investigaciones Científicas, 28006 Madrid, Spain
*
Author to whom correspondence should be addressed.
Molecules 2025, 30(2), 338; https://doi.org/10.3390/molecules30020338
Submission received: 4 December 2024 / Revised: 10 January 2025 / Accepted: 13 January 2025 / Published: 16 January 2025
(This article belongs to the Special Issue Interplay between Computational and Experimental Photochemistry)
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Abstract

Hydroperoxymethyl thioformate (or HPMTF) is a compound relevant to the chemistry of sulfur in the marine atmosphere. The chemical cycling of this molecule in the atmosphere is still uncertain due in part to the lack of accurate knowledge of its photolytic behavior. Only approximations based on the properties of its chromophores are used in previous studies. In this work, we calculated the absorption spectra of the molecule in gas and aqueous phases using the Nuclear Ensemble Approach (NEA) and the CASPT2 method. Furthermore, we used such information to obtain relative photolysis rates. We found that the chromophore approximation overestimates the photolysis rates in the gas phase by twice the value obtained with the NEA-CASPT2 protocol. Furthermore, for the aqueous phase, we predict a lower role of photolysis as compared to the gas phase.
Keywords: hydroperoxymethyl thioformate; excited states; absorption spectrum; photolysis; Nuclear Ensemble Approach; CASPT2 hydroperoxymethyl thioformate; excited states; absorption spectrum; photolysis; Nuclear Ensemble Approach; CASPT2

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MDPI and ACS Style

Catalán-Fenollosa, D.; Carmona-García, J.; Borrego-Sánchez, A.; Saiz-Lopez, A.; Roca-Sanjuán, D. Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study. Molecules 2025, 30, 338. https://doi.org/10.3390/molecules30020338

AMA Style

Catalán-Fenollosa D, Carmona-García J, Borrego-Sánchez A, Saiz-Lopez A, Roca-Sanjuán D. Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study. Molecules. 2025; 30(2):338. https://doi.org/10.3390/molecules30020338

Chicago/Turabian Style

Catalán-Fenollosa, David, Javier Carmona-García, Ana Borrego-Sánchez, Alfonso Saiz-Lopez, and Daniel Roca-Sanjuán. 2025. "Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study" Molecules 30, no. 2: 338. https://doi.org/10.3390/molecules30020338

APA Style

Catalán-Fenollosa, D., Carmona-García, J., Borrego-Sánchez, A., Saiz-Lopez, A., & Roca-Sanjuán, D. (2025). Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study. Molecules, 30(2), 338. https://doi.org/10.3390/molecules30020338

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