Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/75060
DC FieldValueLanguage
dc.contributor.authorAzofra, Luis Miguel-
dc.contributor.authorScheiner, Steve-
dc.date.accessioned2020-10-28T09:26:32Z-
dc.date.available2020-10-28T09:26:32Z-
dc.date.issued2015-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10553/75060-
dc.description.abstractThe complexes formed by H2CO, CH3CHO, and (CH3)2CO with 1, 2, and 3 molecules of CO2 are studied by ab initio calculations. Three different types of heterodimers are observed, most containing a tetrel bond to the C atom of CO2, and some supplemented by a CH··O H-bond. One type of heterodimer is stabilized by an anti-parallel arrangement of the C==O bonds of the two molecules. The binding energies are enhanced by methyl substitution on the carbonyl, and vary between 2.4 and 3.5 kcal/mol. Natural bond orbital analysis identifies a prime source of interaction as charge transfer into the π*(CO) antibonding orbital. Heterotrimers and tetramers carry over many of the geometrical and bonding features of the binary complexes, but also introduce O··O chalcogen bonds. These larger complexes exhibit only small amounts of cooperativity-
dc.languageeng-
dc.relation.ispartofThe Journal of Chemical Physics-
dc.sourceThe Journal of Chemical Physics [ISSN 0021-9606], v. 142, 034307 (enero 2015)-
dc.subject2307 Química física-
dc.titleTetrel, chalcogen, and CH⋅⋅O hydrogen bonds in complexes pairing carbonyl-containing molecules with 1, 2, and 3 molecules of CO2-
dc.typeinfo:eu-repo/semantics/article-
dc.typeArticle-
dc.identifier.doi10.1063/1.4905899-
dc.identifier.issue3-
dc.relation.volume142-
dc.investigacionCiencias-
dc.type2Artículo-
dc.description.numberofpages9-
dc.date.coverdateenero 2015-
dc.identifier.ulpgcNo-
item.grantfulltextopen-
item.fulltextCon texto completo-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales. Unidad asociada al CSIC a través del Instituto de Ciencias de Materiales de Sevilla-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.orcid0000-0003-4974-1670-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameAzofra Mesa, Luis Miguel-
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