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The nature of the interactions is probed by a variety of means, including electrostatic potentials, natural bond orbital, atoms in molecules, energy decomposition, and electron density redistribution maps. The dimers are relatively strongly bound, with interaction energies exceeding 5 kcal\/mol. The structures are cyclic, containing both a O\/S\u22efS chalcogen bond and a CH\u22efO H-bond. Addition of a second SO2 molecule leads to a variety of heterotrimer structures, most of which resemble the original dimer, where the second SO2 molecule engages in a chalcogen bond with the first SO2, and a C\u22efO attraction with the H2CX. Some cooperativity is apparent in the trimers and tetramers, with an attractive three-body interaction energy and shortened intermolecular distances.<\/jats:p>","DOI":"10.1063\/1.4861432","type":"journal-article","created":{"date-parts":[[2014,1,16]],"date-time":"2014-01-16T19:05:37Z","timestamp":1389899137000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":40,"title":["Complexation of <i>n<\/i> SO2 molecules (<i>n<\/i> = 1, 2, 3) with formaldehyde and thioformaldehyde"],"prefix":"10.1063","volume":"140","author":[{"given":"Luis Miguel","family":"Azofra","sequence":"first","affiliation":[{"name":"Instituto de Qu\u00edmica M\u00e9dica 1 , CSIC, Juan de la Cierva, 3, E-28006, Madrid, Spain"},{"name":"Utah State University 2 Department of Chemistry and Biochemistry, , Logan, Utah 84322-0300, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Steve","family":"Scheiner","sequence":"additional","affiliation":[{"name":"Utah State University 2 Department of Chemistry and Biochemistry, , Logan, Utah 84322-0300, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2014,1,15]]},"reference":[{"volume-title":"The Hydrogen Bond","year":"1976","key":"2023071604522001300_c1"},{"volume-title":"Hydrogen Bonding: A Theoretical Perspective","year":"1997","key":"2023071604522001300_c2"},{"volume-title":"Challenges and Advances in Computational Chemistry and Physics","year":"2006","author":"Leszczynski","key":"2023071604522001300_c3"},{"volume-title":"The Nature of the Hydrogen Bond","year":"2009","key":"2023071604522001300_c4"},{"key":"2023071604522001300_c5","doi-asserted-by":"publisher","first-page":"905","DOI":"10.1002\/cphc.201201012","volume":"14","year":"2013","journal-title":"ChemPhysChem"},{"key":"2023071604522001300_c6","doi-asserted-by":"publisher","first-page":"96","DOI":"10.1016\/j.molstruc.2011.10.015","volume":"1009","year":"2012","journal-title":"J. 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