Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/75058
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dc.contributor.authorAzofra Mesa, Luis Miguelen_US
dc.date.accessioned2020-10-28T09:04:48Z-
dc.date.available2020-10-28T09:04:48Z-
dc.date.issued2015en_US
dc.identifier.issn0301-0104en_US
dc.identifier.urihttp://hdl.handle.net/10553/75058-
dc.description.abstractThe potential energy surface (PES) for the CO2:glycine complexes were thoroughly examined by means ofthe MP2/aug-cc-pVDZ computational level. Heterodimers exhibit non-covalent interactions holdingmonomers together primarily by Xlp CO2(X = O, N) tetrel bonds and, in some binary complexes, byadditional O@C@Olp HY (Y = O, N) H-bonds. Non-classical CH O H-bonds are also present in some casesas secondary interactions. Binding energies are between 3.00 and up to 5.29 kcal/mol, being for themost stable complexes comparable with the one obtained for the paradigmatic water dimer.Partitioning of the interaction energy points to electrostatic as the prime contribution to the stabilitywith an important dose of dispersion. Electron density shifts reveal a gain of electron density associatedto the tetrel bond acceptor, whereas the donor moiety experiences a loss.en_US
dc.languageengen_US
dc.relation.ispartofChemical Physicsen_US
dc.sourceChemical Physics [ISSN 0301-0104], v. 453-454, p. 1–6en_US
dc.subject2307 Química físicaen_US
dc.subject.otherWeak Interactionsen_US
dc.subject.otherTetrel bondsen_US
dc.subject.otherH-bondsen_US
dc.subject.otherCH...O bondsen_US
dc.titleTowards an understanding of the CO2-philicity in glycine: Deepening into the CO2:Aminoacid interactionsen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.chemphys.2015.03.008en_US
dc.description.lastpage6en_US
dc.description.firstpage1en_US
dc.relation.volume453-454en_US
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.description.numberofpages6en_US
dc.utils.revisionen_US
dc.identifier.ulpgcNoen_US
dc.description.sjr0,692
dc.description.jcr1,758
dc.description.sjrqQ2
dc.description.jcrqQ3
dc.description.scieSCIE
item.fulltextSin texto completo-
item.grantfulltextnone-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
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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