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dc.contributor.author
Zapata Escobar, Andy Danian
dc.contributor.author
Murillo López, Juliana Andrea
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Hadad, C. Z.
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Restrepo Cossio, Albeiro Alonso
dc.date.available
2020-05-22T20:19:58Z
dc.date.issued
2019-01
dc.identifier.citation
Zapata Escobar, Andy Danian; Murillo López, Juliana Andrea; Hadad, C. Z.; Restrepo Cossio, Albeiro Alonso; Understanding the nature of bonding interactions in the carbonic acid dimers; Springer; Journal of Molecular Modeling; 25; 20; 1-2019; 1-10
dc.identifier.issn
1610-2940
dc.identifier.uri
http://hdl.handle.net/11336/105816
dc.description.abstract
Carbonic acid dimer, (CA)2, (H2CO3)2, helps to explain the existence of this acid as a stable species, different to a simple sum between carbon dioxide and water. Five distinct, well characterized types of intermolecular interactions contribute to the stabilization of the dimers, namely, C=O⋯H–O, H–O⋯H–O, C=O⋯C=O, C=O⋯O–H, and C–O⋯O–H. In many cases, the stabilizing hydrogen bonds are of at least the same strength as in the water dimer. We dissect the nature of intermolecular interactions and assess their influence on stability. For a set of 40 (H2CO3)2 isomers, C=O⋯H–O hydrogen bonds between the carbonyl oxygen in one CA molecule and the acidic hydrogen in the hydroxyl group at a second CA molecule are the major stabilizing factors because they exhibit the shortest interaction distances, the largest orbital interaction energies, and the largest accumulation of electron densities around the corresponding bond critical points. In most cases, these are closed-shell hydrogen bonds, however, in a few instances, some covalent character is induced. Bifurcated hydrogen bonds are a common occurrence in the dimers of carbonic acid, resulting in a complex picture with multiple orbital interactions of various strengths. Two anti–anti monomers interacting via the strongest C=O⋯H–O hydrogen bonds are the ingredients for the formation of the lowest energy dimers.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
BIFURCATED BONDS
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CARBONIC ACID
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HYDROGEN BONDS
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NBOS
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QTAIM
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Understanding the nature of bonding interactions in the carbonic acid dimers
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-05-19T18:59:52Z
dc.identifier.eissn
0948-5023
dc.journal.volume
25
dc.journal.number
20
dc.journal.pagination
1-10
dc.journal.pais
Alemania
dc.description.fil
Fil: Zapata Escobar, Andy Danian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad de Antioquia; Colombia
dc.description.fil
Fil: Murillo López, Juliana Andrea. Universidad Andrés Bello; Chile
dc.description.fil
Fil: Hadad, C. Z.. Universidad de Antioquia; Colombia
dc.description.fil
Fil: Restrepo Cossio, Albeiro Alonso. Universidad de Antioquia; Colombia
dc.journal.title
Journal of Molecular Modeling
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00894-018-3907-1
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00894-018-3907-1
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