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http://hdl.handle.net/10553/75101
Title: | Noncovalent interactions in dimers and trimers of SO3 and CO | Authors: | Azofra Mesa, Luis Miguel Alkorta, Ibon Scheiner, Steve |
UNESCO Clasification: | 2307 Química física | Keywords: | Chalcogen bonds S···C bonds · S···O bonds · π-Hole |
Issue Date: | 2014 | Journal: | Theoretical Chemistry Accounts | Abstract: | The SO3:CO heterodimer has been found by ab initio calculations to form a complex in which the C lone pair of CO interacts with the π*(SO) antibond via the π-hole lying directly above the S atom of SO3. The binding energy of this complex is 4.3 kcal/mol, with Coulombic attraction as its main component. There is also a secondary minimum, with half that strength, wherein the CO molecule is rotated so that it is its O atom that interacts with SO3. The most stable SO3:(CO)2 heterotrimer has the two CO molecules approaching the S atom from above and below the SO3 plane with the C atoms of the CO interacting with the S of the SO3. A strong chalcogen bond between SO3 molecules is the dominant feature of the (SO3)2:CO trimer, supplemented by a S···C chalcogen bond in the SO3:CO dimer. | URI: | http://hdl.handle.net/10553/75101 | ISSN: | 1432-881X | DOI: | 10.1007/s00214-014-1586-2 | Source: | Theoretical Chemistry Accounts [ISSN 1432-881X], v. 133, 1586 (octubre 2014) |
Appears in Collections: | Artículos |
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