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dc.contributor.author
Gil, Diego Mauricio
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dc.contributor.author
Echeverría, Jorge
dc.contributor.author
Alvarez, Santiago
dc.date.available
2023-08-01T19:43:00Z
dc.date.issued
2022-06
dc.identifier.citation
Gil, Diego Mauricio; Echeverría, Jorge; Alvarez, Santiago; Tetramethylammonium cation: directionality and covalency in its interactions with halide ions; American Chemical Society; Inorganic Chemistry; 61; 24; 6-2022; 9082-9095
dc.identifier.issn
0020-1669
dc.identifier.uri
http://hdl.handle.net/11336/206427
dc.description.abstract
The degree of interpenetration of the van der Waals crusts of two atoms, represented by a penetration index, is defined to better quantify the meaning of the nonbonding contact distances between two atoms, which should allow us to compare different atom pairs on the same footing. The structural trends of the intermolecular contacts between the tetramethylammonium cation (TMA) and halogen atoms are reviewed, and a computational study of model X···TMA ion pairs (X = F, Cl, Br, I, Au) is presented. The results disclose two energy minima, in each of which the anion simultaneously interacts with three hydrogen atoms. The bonding mechanisms in the two cases are discussed based on the results of the tools of the trade that provide a consistent picture in which a distribution of charges significantly varies not only around each different atom but is also strongly dependent on the distance to the central N atom. This behavior, together with some non-negligible covalent character of the interionic interaction, is not predicted from a single-molecular electrostatic potential map of the TMA cation.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
ANIONS
dc.subject
CATIONS
dc.subject
HALOGENS
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INORGANIC COMPOUNDS
dc.subject
IONS
dc.subject.classification
Química Inorgánica y Nuclear
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Tetramethylammonium cation: directionality and covalency in its interactions with halide ions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-07T19:25:38Z
dc.identifier.eissn
1520-510X
dc.journal.volume
61
dc.journal.number
24
dc.journal.pagination
9082-9095
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Easton
dc.description.fil
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad de Barcelona; España
dc.description.fil
Fil: Echeverría, Jorge. Universidad de Barcelona; España
dc.description.fil
Fil: Alvarez, Santiago. Universidad de Barcelona; España
dc.journal.title
Inorganic Chemistry
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.inorgchem.2c00600
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.inorgchem.2c00600
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