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Among the observed molecules are oxygen-bearing organic molecules, which are of high interest given their significant role in astrobiology. Despite the observed rich chemistry, the underlying molecular mechanisms responsible for molecular formation in such cold dilute areas are still not fully understood. In this paper, we study the unique chemistry taking place in astronomically relevant ices, where UV radiation is a central driving force for chemical reactions. Photofragmentation of ice components gives rise to highly reactive species, such as the O(1D) atom. These species provide a pathway for chemical complexity even in cold areas. Using quantum chemistry calculations, we demonstrate that O(1D) reacts barrierlessly with hydrocarbons. Moreover, photoprocessing of the reaction products (and other components of the ice), followed by radical recombination, is found to be an essential part of the overall mechanism. In ice containing O(1D) and hydrocarbons, the formation of formaldehyde in methane ice, acetaldehyde in ethane ice, and carbon monoxide in acetylene ice, and the consumption of alcohol in all systems, was predicted in agreement with experimental results.<\/jats:p>","DOI":"10.1063\/5.0214165","type":"journal-article","created":{"date-parts":[[2025,1,6]],"date-time":"2025-01-06T11:11:50Z","timestamp":1736161910000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Photochemical pathways in astronomical ices: A computational study of singlet oxygen reactions with hydrocarbons"],"prefix":"10.1063","volume":"162","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-2000-2533","authenticated-orcid":false,"given":"Amit","family":"Daniely","sequence":"first","affiliation":[{"name":"Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem 1 , Jerusalem 9190401,","place":["Israel"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0928-7274","authenticated-orcid":false,"given":"Alon","family":"Zamir","sequence":"additional","affiliation":[{"name":"Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem 1 , Jerusalem 9190401,","place":["Israel"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0898-0627","authenticated-orcid":false,"given":"Helen R.","family":"Eisenberg","sequence":"additional","affiliation":[{"name":"Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem 1 , Jerusalem 9190401,","place":["Israel"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3088-6290","authenticated-orcid":false,"given":"Ester","family":"Livshits","sequence":"additional","affiliation":[{"name":"Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem 1 , Jerusalem 9190401,","place":["Israel"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6947-7411","authenticated-orcid":false,"given":"Elettra","family":"Piacentino","sequence":"additional","affiliation":[{"name":"Harvard-Smithsonian Center for Astrophysics, Harvard 2 , Cambridge, Massachusetts 02138,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8716-0482","authenticated-orcid":false,"given":"Jennifer B.","family":"Bergner","sequence":"additional","affiliation":[{"name":"UC Berkeley, Department of Chemistry 3 , Berkeley, California 94720,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8798-1347","authenticated-orcid":false,"given":"Karin I.","family":"\u00d6berg","sequence":"additional","affiliation":[{"name":"Harvard-Smithsonian Center for Astrophysics, Harvard 2 , Cambridge, Massachusetts 02138,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3155-2273","authenticated-orcid":false,"given":"Tamar","family":"Stein","sequence":"additional","affiliation":[{"name":"Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem 1 , Jerusalem 9190401,","place":["Israel"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,1,6]]},"reference":[{"issue":"1","key":"2025041411470289200_c1","doi-asserted-by":"publisher","first-page":"825","DOI":"10.1088\/0004-637x\/716\/1\/825","article-title":"A cold complex chemistry toward the low-mass protostar B1-b: Evidence for complex molecule production in ices","volume":"716","year":"2010","journal-title":"Astrophys. 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