Please use this identifier to cite or link to this item:
http://hdl.handle.net/10553/75061
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Azofra Mesa, Luis Miguel | en_US |
dc.contributor.author | Alkorta, Ibon | en_US |
dc.contributor.author | Scheiner, Steve | en_US |
dc.date.accessioned | 2020-10-28T09:34:16Z | - |
dc.date.available | 2020-10-28T09:34:16Z | - |
dc.date.issued | 2015 | en_US |
dc.identifier.issn | 1089-5639 | en_US |
dc.identifier.uri | http://hdl.handle.net/10553/75061 | - |
dc.description.abstract | SOF2, SOFCl, and SOCl2 were each paired with a series of N bases. The potential energy surface of the binary complexes were characterized by MP2 calculations with double and triple-ξ basis sets, extrapolated to complete sets. The most stable configurations contained a S···N chalcogen bond with interaction energies as high as 6.8 kcal/mol. These structures are stabilized by a Nlp → σ*(S–Z) electron transfer (Z = O, F, Cl), complemented by Coulombic attraction of N to the σ-hole opposite the Z atom. N···S–F and N···S–Cl chalcogen bonds are stronger than N···S═O interactions. Formation of each chalcogen bond elongates all of the internal covalent bonds within SOXY, especially the S–Cl bond. Halogen-bonded (N···Cl–S) complexes were also observed, but these are more weakly bound, by less than 3 kcal/mol. | en_US |
dc.language | eng | en_US |
dc.relation.ispartof | Journal of Physical Chemistry A | en_US |
dc.source | Journal of Physical Chemistry A [ISSN 1089-5639], v. 119, 3, p. 535–541 | en_US |
dc.subject | 2307 Química física | en_US |
dc.title | Chalcogen Bonds in Complexes of SOXY (X, Y = F, Cl) with Nitrogen Bases | en_US |
dc.type | info:eu-repo/semantics/article | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1021/jp511828h | en_US |
dc.description.lastpage | 541 | en_US |
dc.identifier.issue | 3 | - |
dc.description.firstpage | 535 | en_US |
dc.relation.volume | 119 | en_US |
dc.investigacion | Ciencias | - |
dc.type2 | Artículo | en_US |
dc.description.numberofpages | 7 | en_US |
dc.identifier.ulpgc | No | - |
dc.description.sjr | 1,179 | |
dc.description.jcr | 2,883 | |
dc.description.sjrq | Q1 | |
dc.description.jcrq | Q2 | |
dc.description.scie | SCIE | |
item.fulltext | Con texto completo | - |
item.grantfulltext | open | - |
crisitem.author.dept | GIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales. | - |
crisitem.author.dept | IU de Estudios Ambientales y Recursos Naturales | - |
crisitem.author.orcid | 0000-0003-4974-1670 | - |
crisitem.author.parentorg | IU de Estudios Ambientales y Recursos Naturales | - |
crisitem.author.fullName | Azofra Mesa, Luis Miguel | - |
Appears in Collections: | Artículos |
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